About 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71224768) has the molecular formula C33H36F3N5O3
and a molecular weight of 607.68 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide.
Molecular Properties
| Compound Name | 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide |
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| PubChem CID | 71224768 |
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| Molecular Formula | C33H36F3N5O3 |
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| Molecular Weight | 607.68 g/mol |
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| Exact Mass | 607.28 |
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| IUPAC Name | 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide |
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| SMILES | Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C33H36F3N5O3/c1-23-6-2-3-7-28(23)39-18-20-40(21-19-39)29-14-11-25(31(43)37-15-5-17-41-16-4-8-30(41)42)22-27(29)38-32(44)24-9-12-26(13-10-24)33(34,35)36/h2-3,6-7,9-14,22H,4-5,8,15-21H2,1H3,(H,37,43)(H,38,44) |
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| InChIKey | AANAUBFFAFQTJZ-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 84.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 607.68 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide (CID 71224768) is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is AANAUBFFAFQTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c1-23-6-2-3-7-28(23)39-18-20-40(21-19-39)29-14-11-25(31(43)37-15-5-17-41-16-4-8-30(41)42)22-27(29)38-32(44)24-9-12-26(13-10-24)33(34,35)36/h2-3,6-7,9-14,22H,4-5,8,15-21H2,1H3,(H,37,43)(H,38,44).
What are the key properties of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 607.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71224768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).