4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile

C23H19ClF2N2O — CID 10126935

IUPAC4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)Cl)c(C#N)c(=O)n2Cc2ccc(C)cc2C)c1
InChIInChI=1S/C23H19ClF2N2O/c1-14-5-4-6-17(10-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-8-7-15(2)9-16(18)3/h4-11H,13H2,1-3H3
InChIKeyJGOKUZIQYVZSPT-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.65
Rot. Bonds4

About 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile

4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile (PubChem CID 10126935) has the molecular formula C23H19ClF2N2O and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
PubChem CID10126935
Molecular FormulaC23H19ClF2N2O
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)Cl)c(C#N)c(=O)n2Cc2ccc(C)cc2C)c1
InChIInChI=1S/C23H19ClF2N2O/c1-14-5-4-6-17(10-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-8-7-15(2)9-16(18)3/h4-11H,13H2,1-3H3
InChIKeyJGOKUZIQYVZSPT-UHFFFAOYSA-N
XLogP5.65
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile (CID 10126935) is 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile is Cc1cccc(-c2cc(C(F)(F)Cl)c(C#N)c(=O)n2Cc2ccc(C)cc2C)c1.
What is the InChIKey of 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is JGOKUZIQYVZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O/c1-14-5-4-6-17(10-14)21-11-20(23(24,25)26)19(12-27)22(29)28(21)13-18-8-7-15(2)9-16(18)3/h4-11H,13H2,1-3H3.
What are the key properties of 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile?
4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 412.87 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 10126935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).