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

C23H19F3N2O — CID 67340602

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H19F3N2O/c1-14-4-7-17(8-5-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-9-6-15(2)10-16(18)3/h4-11H,13H2,1-3H3
InChIKeyVGKWMKXPUGAYIG-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.38
Rot. Bonds3

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

1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67340602) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67340602
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H19F3N2O/c1-14-4-7-17(8-5-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-9-6-15(2)10-16(18)3/h4-11H,13H2,1-3H3
InChIKeyVGKWMKXPUGAYIG-UHFFFAOYSA-N
XLogP5.38
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-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-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67340602) is 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VGKWMKXPUGAYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-14-4-7-17(8-5-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-9-6-15(2)10-16(18)3/h4-11H,13H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 396.41 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67340602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).