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

C37H39F3N2O4 — CID 19017624

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

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19017624) has the molecular formula C37H39F3N2O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-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-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19017624
• Molecular Formula: C37H39F3N2O4
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.29
• IUPAC Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C37H39F3N2O4/c1-25-31(34(43)45-3)33(29-17-10-11-18-30(29)37(38,39)40)32(26(2)41-25)35(44)46-24-12-21-42-22-19-36(20-23-42,27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-18,33,41H,12,19-24H2,1-3H3
• InChIKey: PPBBVYFAXVAHBR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl 2,6-dimethyl-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-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19017624) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-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-methyl 2,6-dimethyl-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-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)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-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PPBBVYFAXVAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N2O4/c1-25-31(34(43)45-3)33(29-17-10-11-18-30(29)37(38,39)40)32(26(2)41-25)35(44)46-24-12-21-42-22-19-36(20-23-42,27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-18,33,41H,12,19-24H2,1-3H3.

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

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 632.72 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19017624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).