5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C37H40F3N3O4 — CID 19988812

About 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19988812) has the molecular formula C37H40F3N3O4 and a molecular weight of 647.74 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19988812
• Molecular Formula: C37H40F3N3O4
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.30
• IUPAC Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C37H40F3N3O4/c1-3-46-35(45)32-31(28-17-10-11-18-29(28)37(38,39)40)30(25(2)42-33(32)41)34(44)47-24-12-21-43-22-19-36(20-23-43,26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-11,13-18,31,42H,3,12,19-24,41H2,1-2H3
• InChIKey: QXKZPPQCWBZQPQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19988812) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F.

What is the InChIKey of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QXKZPPQCWBZQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O4/c1-3-46-35(45)32-31(28-17-10-11-18-29(28)37(38,39)40)30(25(2)42-33(32)41)34(44)47-24-12-21-43-22-19-36(20-23-43,26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-11,13-18,31,42H,3,12,19-24,41H2,1-2H3.

What are the key properties of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 647.74 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19988812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).