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

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

5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 59666182) has the molecular formula C32H25F6N3O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name	5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID	59666182
Molecular Formula	C32H25F6N3O3
Molecular Weight	613.56 g/mol
Exact Mass	613.18
IUPAC Name	5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide
SMILES	CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCc2cccc(C(F)(F)F)c2)C1c1ccc(C#N)cc1
InChI	InChI=1S/C32H25F6N3O3/c1-18-26(19(2)42)27(22-11-9-21(17-39)10-12-22)28(30(44)41(18)25-8-4-7-24(16-25)32(36,37)38)29(43)40-14-13-20-5-3-6-23(15-20)31(33,34)35/h3-12,15-16,27-28H,13-14H2,1-2H3,(H,40,43)
InChIKey	CIAWJKJPQTUVEC-UHFFFAOYSA-N
XLogP	6.56
TPSA	90.27 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

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

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

The canonical SMILES for 5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCc2cccc(C(F)(F)F)c2)C1c1ccc(C#N)cc1.

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

The InChIKey is CIAWJKJPQTUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F6N3O3/c1-18-26(19(2)42)27(22-11-9-21(17-39)10-12-22)28(30(44)41(18)25-8-4-7-24(16-25)32(36,37)38)29(43)40-14-13-20-5-3-6-23(15-20)31(33,34)35/h3-12,15-16,27-28H,13-14H2,1-2H3,(H,40,43).

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

5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 613.56 g/mol, XLogP of 6.56, 7 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)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59666182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).