Showing Compound Card for Fluopyram (CDB006247)

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Record Information
Version1.0
Created at2020-07-28 20:22:38 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006247
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFluopyram
Descriptionfluopyram belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. fluopyram is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-alpha,alpha,alpha-trifluoro-O-toluamideChEBI
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-alpha,alpha,alpha-trifluoro-O-toluamideChEBI
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-a,a,a-trifluoro-O-toluamideGenerator
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-α,α,α-trifluoro-O-toluamideGenerator
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-a,a,a-trifluoro-O-toluamideGenerator
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-α,α,α-trifluoro-O-toluamideGenerator
N-(2-(3-chloro-5-(Trifluoromethyl)-2-pyridyl)ethyl)-alpha,alpha,alpha-trifluoro-O-toluamideMeSH
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidateGenerator
Chemical FormulaC16H11ClF6N2O
Average Molecular Weight396.72
Monoisotopic Molecular Weight396.0464097
IUPAC NameN-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidic acid
Traditional NameN-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
OC(=NCCC1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1C(F)(F)F
InChI Identifier
InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
InChI KeyKVDJTXBXMWJJEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Alkyl fluoride
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.66ALOGPS
logP5.05ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.12ChemAxon
pKa (Strongest Basic)2.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.94 m³·mol⁻¹ChemAxon
Polarizability32.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFluopyram, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0139000000-a05048db26496d436cca2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0592000000-601db4f70f95fad0c6502019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-1920000000-fcd0953c4b4aea229be62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0109000000-b31db4b4c945e80955ef2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0917000000-aff949638de201f6c8172019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-4900000000-1154e198610d2f9816d92019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluopyram
METLIN IDNot Available
PubChem Compound11158353
PDB IDNot Available
ChEBI ID83070
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]