ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C27H27F3N4O3 — CID 90739320

About ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 90739320) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 90739320
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: [H]/N=C1\C(C(=O)NCCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N4O3/c1-4-13-33-25(35)23-22(18-11-9-17(15-31)10-12-18)21(26(36)37-5-2)16(3)34(24(23)32)20-8-6-7-19(14-20)27(28,29)30/h6-12,14,22-23,32H,4-5,13H2,1-3H3,(H,33,35)/b32-24+
• InChIKey: DGSVGRSFXHHNOY-FEZSWGLMSA-N
• XLogP: 5.14
• TPSA: 106.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 90739320) is ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is [H]/N=C1\C(C(=O)NCCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is DGSVGRSFXHHNOY-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-4-13-33-25(35)23-22(18-11-9-17(15-31)10-12-18)21(26(36)37-5-2)16(3)34(24(23)32)20-8-6-7-19(14-20)27(28,29)30/h6-12,14,22-23,32H,4-5,13H2,1-3H3,(H,33,35)/b32-24+.

What are the key properties of ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?

ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90739320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).