1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H14ClF3N2O — CID 67338831

IUPAC1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(Cl)ccc1Cn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C21H14ClF3N2O/c1-13-9-16(22)8-7-15(13)12-27-19(14-5-3-2-4-6-14)10-18(21(23,24)25)17(11-26)20(27)28/h2-10H,12H2,1H3
InChIKeySUKGVVOAAGUZRS-UHFFFAOYSA-N
MW402.80 g/mol
LogP5.42
Rot. Bonds3

About 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67338831) has the molecular formula C21H14ClF3N2O and a molecular weight of 402.80 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67338831
Molecular FormulaC21H14ClF3N2O
Molecular Weight402.80 g/mol
Exact Mass402.07
IUPAC Name1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(Cl)ccc1Cn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C21H14ClF3N2O/c1-13-9-16(22)8-7-15(13)12-27-19(14-5-3-2-4-6-14)10-18(21(23,24)25)17(11-26)20(27)28/h2-10H,12H2,1H3
InChIKeySUKGVVOAAGUZRS-UHFFFAOYSA-N
XLogP5.42
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67338831) is 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(Cl)ccc1Cn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SUKGVVOAAGUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O/c1-13-9-16(22)8-7-15(13)12-27-19(14-5-3-2-4-6-14)10-18(21(23,24)25)17(11-26)20(27)28/h2-10H,12H2,1H3.
What are the key properties of 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 402.80 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67338831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).