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

C29H30F3N3O5 — CID 11410350

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

5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 11410350) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 11410350
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• SMILES: COCCOCCCNC(=O)C1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H30F3N3O5/c1-18-24(19(2)36)25(21-10-8-20(17-33)9-11-21)26(27(37)34-12-5-13-40-15-14-39-3)28(38)35(18)23-7-4-6-22(16-23)29(30,31)32/h4,6-11,16,25-26H,5,12-15H2,1-3H3,(H,34,37)
• InChIKey: HZMGFDHFCIUZSC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 11410350) is 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-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-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is COCCOCCCNC(=O)C1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)C1c1ccc(C#N)cc1.

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

The InChIKey is HZMGFDHFCIUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-18-24(19(2)36)25(21-10-8-20(17-33)9-11-21)26(27(37)34-12-5-13-40-15-14-39-3)28(38)35(18)23-7-4-6-22(16-23)29(30,31)32/h4,6-11,16,25-26H,5,12-15H2,1-3H3,(H,34,37).

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

5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 11410350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).