3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C29H30F3N3O5 — CID 91074741

About 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91074741) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91074741
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: [H]/N=C1\C(C(=O)OCCCC)C(c2ccc(C#N)cc2)C(C(=O)OCCOC)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F3N3O5/c1-4-5-13-39-28(37)25-24(20-11-9-19(17-33)10-12-20)23(27(36)40-15-14-38-3)18(2)35(26(25)34)22-8-6-7-21(16-22)29(30,31)32/h6-12,16,24-25,34H,4-5,13-15H2,1-3H3/b34-26+
• InChIKey: MNDHRXHRVSAIIJ-JJNGWGCYSA-N
• XLogP: 5.58
• TPSA: 112.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91074741) is 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C1\C(C(=O)OCCCC)C(c2ccc(C#N)cc2)C(C(=O)OCCOC)=C(C)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is MNDHRXHRVSAIIJ-JJNGWGCYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-4-5-13-39-28(37)25-24(20-11-9-19(17-33)10-12-20)23(27(36)40-15-14-38-3)18(2)35(26(25)34)22-8-6-7-21(16-22)29(30,31)32/h6-12,16,24-25,34H,4-5,13-15H2,1-3H3/b34-26+.

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

3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 557.57 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91074741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).