diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C29H29F3N4O5 — CID 91218926

About diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91218926) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91218926
• Molecular Formula: C29H29F3N4O5
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.21
• IUPAC Name: diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCNC(=O)N=C1C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N4O5/c1-5-34-28(39)35-25-24(27(38)41-7-3)23(19-13-11-18(16-33)12-14-19)22(26(37)40-6-2)17(4)36(25)21-10-8-9-20(15-21)29(30,31)32/h8-15,23-24H,5-7H2,1-4H3,(H,34,39)
• InChIKey: QTVYGPWJQPQLQX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 121.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.33
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 diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91218926) is diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCNC(=O)N=C1C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QTVYGPWJQPQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-5-34-28(39)35-25-24(27(38)41-7-3)23(19-13-11-18(16-33)12-14-19)22(26(37)40-6-2)17(4)36(25)21-10-8-9-20(15-21)29(30,31)32/h8-15,23-24H,5-7H2,1-4H3,(H,34,39).

What are the key properties of diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 570.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).