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

C31H34FN3O7 — CID 70475289

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

5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70475289) has the molecular formula C31H34FN3O7 and a molecular weight of 579.63 g/mol. Its IUPAC name is 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70475289
• Molecular Formula: C31H34FN3O7
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.24
• IUPAC Name: 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H34FN3O7/c1-19-26(30(37)41-3)28(24-7-4-5-8-25(24)35(39)40)27(20(2)33-19)31(38)42-18-6-15-34-16-13-22(14-17-34)29(36)21-9-11-23(32)12-10-21/h4-5,7-12,22,28,33H,6,13-18H2,1-3H3
• InChIKey: CPGWZJWKUASKHR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70475289) is 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1c1ccccc1[N+](=O)[O-].

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

The InChIKey is CPGWZJWKUASKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O7/c1-19-26(30(37)41-3)28(24-7-4-5-8-25(24)35(39)40)27(20(2)33-19)31(38)42-18-6-15-34-16-13-22(14-17-34)29(36)21-9-11-23(32)12-10-21/h4-5,7-12,22,28,33H,6,13-18H2,1-3H3.

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

5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 579.63 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70475289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).