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

C30H26F3N5O3 — CID 59666216

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

5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 59666216) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 59666216
• Molecular Formula: C30H26F3N5O3
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.20
• IUPAC Name: 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-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)NCc2nc(C)cc(C)n2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C30H26F3N5O3/c1-16-12-17(2)37-24(36-16)15-35-28(40)27-26(21-10-8-20(14-34)9-11-21)25(19(4)39)18(3)38(29(27)41)23-7-5-6-22(13-23)30(31,32)33/h5-13,26-27H,15H2,1-4H3,(H,35,40)
• InChIKey: DWWZSFRJOMCQEX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 59666216) is 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-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-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-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)NCc2nc(C)cc(C)n2)C1c1ccc(C#N)cc1.

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

The InChIKey is DWWZSFRJOMCQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-16-12-17(2)37-24(36-16)15-35-28(40)27-26(21-10-8-20(14-34)9-11-21)25(19(4)39)18(3)38(29(27)41)23-7-5-6-22(13-23)30(31,32)33/h5-13,26-27H,15H2,1-4H3,(H,35,40).

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

5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 4.91, 6 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-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59666216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).