(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile

C24H17ClN2O — CID 122385631

IUPAC(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile
SMILESN#C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C24H17ClN2O/c25-19-11-13-20(14-12-19)27-23(18-9-5-2-6-10-18)15-21(22(16-26)24(27)28)17-7-3-1-4-8-17/h1-15,21-22H/t21-,22-/m1/s1
InChIKeyISCSUUYMTPDFKL-FGZHOGPDSA-N
MW384.87 g/mol
LogP5.65
Rot. Bonds3

About (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile

(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 122385631) has the molecular formula C24H17ClN2O and a molecular weight of 384.87 g/mol. Its IUPAC name is (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile
PubChem CID122385631
Molecular FormulaC24H17ClN2O
Molecular Weight384.87 g/mol
Exact Mass384.10
IUPAC Name(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile
SMILESN#C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C24H17ClN2O/c25-19-11-13-20(14-12-19)27-23(18-9-5-2-6-10-18)15-21(22(16-26)24(27)28)17-7-3-1-4-8-17/h1-15,21-22H/t21-,22-/m1/s1
InChIKeyISCSUUYMTPDFKL-FGZHOGPDSA-N
XLogP5.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-2-oxo-1,4,6-triphenyl-3,4-dihydropyridine-3-carbonitrile
CID 122385628
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(3R,4R)-1-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanyl-3,4-dihydropyridin-2-one
CID 102406767
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(3S,4S)-3-hydroxy-1-methyl-4,6-diphenyl-3,4-dihydropyridin-2-one
CID 135016631
4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110600112
(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40737146
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
(3R,4R)-1-benzyl-4,6-diphenyl-3-sulfanyl-3,4-dihydropyridin-2-one
CID 102406763
(3R,4R)-3-amino-1-benzyl-4,6-diphenyl-3,4-dihydropyridin-2-one
CID 135011947

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile (CID 122385631) is (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile is N#C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2)=C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is ISCSUUYMTPDFKL-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H17ClN2O/c25-19-11-13-20(14-12-19)27-23(18-9-5-2-6-10-18)15-21(22(16-26)24(27)28)17-7-3-1-4-8-17/h1-15,21-22H/t21-,22-/m1/s1.
What are the key properties of (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile?
(3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 384.87 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chlorophenyl)-2-oxo-4,6-diphenyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 122385631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).