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

C22H17F3N2O — CID 67341009

IUPAC1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)c1C
InChIInChI=1S/C22H17F3N2O/c1-14-7-6-10-17(15(14)2)13-27-20(16-8-4-3-5-9-16)11-19(22(23,24)25)18(12-26)21(27)28/h3-11H,13H2,1-2H3
InChIKeyLCYSIPROUKZPLB-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.07
Rot. Bonds3

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

1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67341009) has the molecular formula C22H17F3N2O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67341009
Molecular FormulaC22H17F3N2O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)c1C
InChIInChI=1S/C22H17F3N2O/c1-14-7-6-10-17(15(14)2)13-27-20(16-8-4-3-5-9-16)11-19(22(23,24)25)18(12-26)21(27)28/h3-11H,13H2,1-2H3
InChIKeyLCYSIPROUKZPLB-UHFFFAOYSA-N
XLogP5.07
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67341009) is 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cccc(Cn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LCYSIPROUKZPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O/c1-14-7-6-10-17(15(14)2)13-27-20(16-8-4-3-5-9-16)11-19(22(23,24)25)18(12-26)21(27)28/h3-11H,13H2,1-2H3.
What are the key properties of 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 382.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67341009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).