1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide

C21H15ClN4O2 — CID 58638633

IUPAC1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(Cl)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15ClN4O2/c1-12-19(25-2)17(14-8-6-13(11-23)7-9-14)18(20(24)27)21(28)26(12)16-5-3-4-15(22)10-16/h3-10,17-18H,1H3,(H2,24,27)
InChIKeyKTTFXHLGCFMUOY-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide

1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638633) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide
PubChem CID58638633
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(Cl)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15ClN4O2/c1-12-19(25-2)17(14-8-6-13(11-23)7-9-14)18(20(24)27)21(28)26(12)16-5-3-4-15(22)10-16/h3-10,17-18H,1H3,(H2,24,27)
InChIKeyKTTFXHLGCFMUOY-UHFFFAOYSA-N
XLogP3.59
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate
CID 58638647
4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 58885243
N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 58638587
5-cyano-4-(4-cyanophenyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 71192027
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
ethyl 4-(4-cyanophenyl)-3-[di(propan-2-yl)carbamoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 58638577
2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
CID 58133835
4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 69353293
5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 59666200
5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 59666205
5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide
CID 59666182
5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
CID 58133688

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide (CID 58638633) is 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide is [C-]#[N+]C1=C(C)N(c2cccc(Cl)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide?
The InChIKey is KTTFXHLGCFMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c1-12-19(25-2)17(14-8-6-13(11-23)7-9-14)18(20(24)27)21(28)26(12)16-5-3-4-15(22)10-16/h3-10,17-18H,1H3,(H2,24,27).
What are the key properties of 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide?
1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide has a molecular weight of 390.83 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).