4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile

C33H28F4N4O3 — CID 59666226

About 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile

4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile (PubChem CID 59666226) has the molecular formula C33H28F4N4O3 and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile
• PubChem CID: 59666226
• Molecular Formula: C33H28F4N4O3
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.21
• IUPAC Name: 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile
• SMILES: CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C33H28F4N4O3/c1-20-28(21(2)42)29(23-8-6-22(19-38)7-9-23)30(32(44)41(20)27-5-3-4-24(18-27)33(35,36)37)31(43)40-16-14-39(15-17-40)26-12-10-25(34)11-13-26/h3-13,18,29-30H,14-17H2,1-2H3
• InChIKey: ZOPMTKJYZVDFSK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile?

The IUPAC name of 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile (CID 59666226) is 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile.

What is the SMILES notation for 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile?

The canonical SMILES for 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1c1ccc(C#N)cc1.

What is the InChIKey of 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile?

The InChIKey is ZOPMTKJYZVDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N4O3/c1-20-28(21(2)42)29(23-8-6-22(19-38)7-9-23)30(32(44)41(20)27-5-3-4-24(18-27)33(35,36)37)31(43)40-16-14-39(15-17-40)26-12-10-25(34)11-13-26/h3-13,18,29-30H,14-17H2,1-2H3.

What are the key properties of 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile?

4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile has a molecular weight of 604.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-acetyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-4-yl]benzonitrile is sourced from PubChem (CID 59666226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).