ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate

C27H23F3N4O4 — CID 58638647

About ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate

ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate (PubChem CID 58638647) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate
• PubChem CID: 58638647
• Molecular Formula: C27H23F3N4O4
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.17
• IUPAC Name: ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NC(C)C(=O)OCC)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C27H23F3N4O4/c1-5-38-26(37)15(2)33-24(35)22-21(18-11-9-17(14-31)10-12-18)23(32-4)16(3)34(25(22)36)20-8-6-7-19(13-20)27(28,29)30/h6-13,15,21-22H,5H2,1-3H3,(H,33,35)
• InChIKey: UOXBOGLJMRAUCS-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate?

The IUPAC name of ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate (CID 58638647) is ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NC(C)C(=O)OCC)C1c1ccc(C#N)cc1.

What is the InChIKey of ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate?

The InChIKey is UOXBOGLJMRAUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-5-38-26(37)15(2)33-24(35)22-21(18-11-9-17(14-31)10-12-18)23(32-4)16(3)34(25(22)36)20-8-6-7-19(13-20)27(28,29)30/h6-13,15,21-22H,5H2,1-3H3,(H,33,35).

What are the key properties of ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate?

ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate has a molecular weight of 524.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 58638647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).