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

C26H24F3N3O4 — CID 90754906

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

ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 90754906) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate
• PubChem CID: 90754906
• Molecular Formula: C26H24F3N3O4
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.17
• IUPAC Name: ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate
• SMILES: [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(C)=O)=C(C)N1c1cc(OC)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F3N3O4/c1-5-36-25(34)23-22(17-8-6-16(13-30)7-9-17)21(15(3)33)14(2)32(24(23)31)19-10-18(26(27,28)29)11-20(12-19)35-4/h6-12,22-23,31H,5H2,1-4H3/b31-24+
• InChIKey: BSCYXTJCQAHFAH-QFMPWRQOSA-N
• XLogP: 5.21
• TPSA: 103.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate (CID 90754906) is ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate is [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(C)=O)=C(C)N1c1cc(OC)cc(C(F)(F)F)c1.

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

The InChIKey is BSCYXTJCQAHFAH-QFMPWRQOSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-5-36-25(34)23-22(17-8-6-16(13-30)7-9-17)21(15(3)33)14(2)32(24(23)31)19-10-18(26(27,28)29)11-20(12-19)35-4/h6-12,22-23,31H,5H2,1-4H3/b31-24+.

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

ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90754906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).