5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C31H26F3N3O3 — CID 59666200

About 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 59666200) has the molecular formula C31H26F3N3O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 59666200
• Molecular Formula: C31H26F3N3O3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.19
• IUPAC Name: 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• SMILES: CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)Nc2ccc(C)cc2C)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C31H26F3N3O3/c1-17-8-13-25(18(2)14-17)36-29(39)28-27(22-11-9-21(16-35)10-12-22)26(20(4)38)19(3)37(30(28)40)24-7-5-6-23(15-24)31(32,33)34/h5-15,27-28H,1-4H3,(H,36,39)
• InChIKey: STBPRDCRHUUUPZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 59666200) is 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)Nc2ccc(C)cc2C)C1c1ccc(C#N)cc1.

What is the InChIKey of 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The InChIKey is STBPRDCRHUUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3/c1-17-8-13-25(18(2)14-17)36-29(39)28-27(22-11-9-21(16-35)10-12-22)26(20(4)38)19(3)37(30(28)40)24-7-5-6-23(15-24)31(32,33)34/h5-15,27-28H,1-4H3,(H,36,39).

What are the key properties of 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59666200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).