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

C36H37F2N3O6 — CID 123429197

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

5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 123429197) has the molecular formula C36H37F2N3O6 and a molecular weight of 645.70 g/mol. Its IUPAC name is 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 123429197
• Molecular Formula: C36H37F2N3O6
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.27
• IUPAC Name: 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OC2(C)CCN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C36H37F2N3O6/c1-22-31(34(42)46-4)33(26-6-5-7-29(20-26)41(44)45)32(23(2)39-22)35(43)47-36(3)17-19-40(21-36)18-16-30(24-8-12-27(37)13-9-24)25-10-14-28(38)15-11-25/h5-15,20,30-31,33H,16-19,21H2,1-4H3
• InChIKey: AICAFIIYMQEOTF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 111.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 123429197) is 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OC2(C)CCN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is AICAFIIYMQEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N3O6/c1-22-31(34(42)46-4)33(26-6-5-7-29(20-26)41(44)45)32(23(2)39-22)35(43)47-36(3)17-19-40(21-36)18-16-30(24-8-12-27(37)13-9-24)25-10-14-28(38)15-11-25/h5-15,20,30-31,33H,16-19,21H2,1-4H3.

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

5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 645.70 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 123429197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).