2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C20H14ClF3N2O — CID 122362683

IUPAC2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(Cl)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H14ClF3N2O/c1-12-2-4-13(5-3-12)16-10-19(20(22,23)24,26-18(27)17(16)11-25)14-6-8-15(21)9-7-14/h2-9H,10H2,1H3,(H,26,27)
InChIKeyHKTSZMQHHSHLKQ-UHFFFAOYSA-N
MW390.79 g/mol
LogP4.90
Rot. Bonds2

About 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362683) has the molecular formula C20H14ClF3N2O and a molecular weight of 390.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362683
Molecular FormulaC20H14ClF3N2O
Molecular Weight390.79 g/mol
Exact Mass390.07
IUPAC Name2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)NC(c3ccc(Cl)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H14ClF3N2O/c1-12-2-4-13(5-3-12)16-10-19(20(22,23)24,26-18(27)17(16)11-25)14-6-8-15(21)9-7-14/h2-9H,10H2,1H3,(H,26,27)
InChIKeyHKTSZMQHHSHLKQ-UHFFFAOYSA-N
XLogP4.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362683) is 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(Cl)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is HKTSZMQHHSHLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O/c1-12-2-4-13(5-3-12)16-10-19(20(22,23)24,26-18(27)17(16)11-25)14-6-8-15(21)9-7-14/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 390.79 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).