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

C36H39FN2O4 — CID 19017597

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

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19017597) has the molecular formula C36H39FN2O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19017597
• Molecular Formula: C36H39FN2O4
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.29
• IUPAC Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc(F)c1
• InChI: InChI=1S/C36H39FN2O4/c1-25-31(34(40)42-3)33(27-12-10-17-30(37)24-27)32(26(2)38-25)35(41)43-23-11-20-39-21-18-36(19-22-39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,38H,11,18-23H2,1-3H3
• InChIKey: VUYHPNVTDAHNGY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	6.25
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 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19017597) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc(F)c1.

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

The InChIKey is VUYHPNVTDAHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O4/c1-25-31(34(40)42-3)33(27-12-10-17-30(37)24-27)32(26(2)38-25)35(41)43-23-11-20-39-21-18-36(19-22-39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,38H,11,18-23H2,1-3H3.

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

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 582.72 g/mol, XLogP of 6.25, 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 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).