1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C20H11ClF4N2O — CID 2765274

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccc(C(F)(F)F)c2)n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C20H11ClF4N2O/c21-16-5-2-6-17(22)15(16)11-27-18(8-7-13(10-26)19(27)28)12-3-1-4-14(9-12)20(23,24)25/h1-9H,11H2
InChIKeyIEUPFWZDFLSZLO-UHFFFAOYSA-N
MW406.77 g/mol
LogP5.25
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 2765274) has the molecular formula C20H11ClF4N2O and a molecular weight of 406.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID2765274
Molecular FormulaC20H11ClF4N2O
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccc(C(F)(F)F)c2)n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C20H11ClF4N2O/c21-16-5-2-6-17(22)15(16)11-27-18(8-7-13(10-26)19(27)28)12-3-1-4-14(9-12)20(23,24)25/h1-9H,11H2
InChIKeyIEUPFWZDFLSZLO-UHFFFAOYSA-N
XLogP5.25
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.77
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 2765274) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is N#Cc1ccc(-c2cccc(C(F)(F)F)c2)n(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is IEUPFWZDFLSZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N2O/c21-16-5-2-6-17(22)15(16)11-27-18(8-7-13(10-26)19(27)28)12-3-1-4-14(9-12)20(23,24)25/h1-9H,11H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 406.77 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 2765274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).