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

C30H30F3N3O3 — CID 59666205

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

5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 59666205) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 59666205
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-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)N(C)C2CCCCC2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C30H30F3N3O3/c1-18-25(19(2)37)26(21-14-12-20(17-34)13-15-21)27(28(38)35(3)23-9-5-4-6-10-23)29(39)36(18)24-11-7-8-22(16-24)30(31,32)33/h7-8,11-16,23,26-27H,4-6,9-10H2,1-3H3
• InChIKey: KQESMVCXCNSLKU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 59666205) is 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-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)N(C)C2CCCCC2)C1c1ccc(C#N)cc1.

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

The InChIKey is KQESMVCXCNSLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-18-25(19(2)37)26(21-14-12-20(17-34)13-15-21)27(28(38)35(3)23-9-5-4-6-10-23)29(39)36(18)24-11-7-8-22(16-24)30(31,32)33/h7-8,11-16,23,26-27H,4-6,9-10H2,1-3H3.

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

5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-4-(4-cyanophenyl)-N-cyclohexyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59666205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).