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 |
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| PubChem CID | 142655471 |
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| Molecular Formula | C34H36Cl2FN3O4 |
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| Molecular Weight | 640.58 g/mol |
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| Exact Mass | 639.21 |
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| IUPAC Name | benzyl 3-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]-2-oxopyrrolidine-1-carboxylate |
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| SMILES | O=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)C1=O |
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| 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 |
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| InChIKey | UFWZBJIOVISQDX-UHFFFAOYSA-N |
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| XLogP | 7.00 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).