benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate

C34H36Cl2FN3O4 — CID 142655471

About benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate

benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 142655471) has the molecular formula C34H36Cl2FN3O4 and a molecular weight of 640.58 g/mol. Its IUPAC name is benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate
• PubChem CID: 142655471
• Molecular Formula: C34H36Cl2FN3O4
• Molecular Weight: 640.58 g/mol
• Exact Mass: 639.21
• IUPAC Name: benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C34H36Cl2FN3O4/c35-30-12-11-28(22-31(30)36)39(17-4-16-38-18-13-25(14-19-38)21-24-7-9-27(37)10-8-24)32(41)29-15-20-40(33(29)42)34(43)44-23-26-5-2-1-3-6-26/h1-3,5-12,22,25,29H,4,13-21,23H2
• InChIKey: UFWZBJIOVISQDX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate (CID 142655471) is benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)C1=O.

What is the InChIKey of benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate?

The InChIKey is UFWZBJIOVISQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2FN3O4/c35-30-12-11-28(22-31(30)36)39(17-4-16-38-18-13-25(14-19-38)21-24-7-9-27(37)10-8-24)32(41)29-15-20-40(33(29)42)34(43)44-23-26-5-2-1-3-6-26/h1-3,5-12,22,25,29H,4,13-21,23H2.

What are the key properties of benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate?

benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 640.58 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 142655471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).