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

C22H16ClF3N2O — CID 10287813

IUPAC6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Cl)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C22H16ClF3N2O/c1-13-3-4-16(14(2)9-13)12-28-20(15-5-7-17(23)8-6-15)10-19(22(24,25)26)18(11-27)21(28)29/h3-10H,12H2,1-2H3
InChIKeyCRTGMAXMRMMCSJ-UHFFFAOYSA-N
MW416.83 g/mol
LogP5.72
Rot. Bonds3

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

6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 10287813) has the molecular formula C22H16ClF3N2O and a molecular weight of 416.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID10287813
Molecular FormulaC22H16ClF3N2O
Molecular Weight416.83 g/mol
Exact Mass416.09
IUPAC Name6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Cl)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C22H16ClF3N2O/c1-13-3-4-16(14(2)9-13)12-28-20(15-5-7-17(23)8-6-15)10-19(22(24,25)26)18(11-27)21(28)29/h3-10H,12H2,1-2H3
InChIKeyCRTGMAXMRMMCSJ-UHFFFAOYSA-N
XLogP5.72
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338831
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 67338946
(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
CID 69237268
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790
4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 10126935
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857
4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethylbenzamide
CID 59726677
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10311824
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143213596

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 10287813) is 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Cl)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CRTGMAXMRMMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O/c1-13-3-4-16(14(2)9-13)12-28-20(15-5-7-17(23)8-6-15)10-19(22(24,25)26)18(11-27)21(28)29/h3-10H,12H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 416.83 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 10287813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).