About N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58741445) has the molecular formula C34H33F3N4O2
and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 58741445 |
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| Molecular Formula | C34H33F3N4O2 |
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| Molecular Weight | 586.66 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide |
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| SMILES | CCNC(=O)C(NC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1)c1ccccc1 |
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| InChI | InChI=1S/C34H33F3N4O2/c1-2-38-33(43)31(24-8-4-3-5-9-24)39-27-20-21-41(22-27)28-18-16-26(17-19-28)40-32(42)30-11-7-6-10-29(30)23-12-14-25(15-13-23)34(35,36)37/h3-19,27,31,39H,2,20-22H2,1H3,(H,38,43)(H,40,42) |
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| InChIKey | CQVWPWLTCKYYAV-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 73.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.66 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58741445) is N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)C(NC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CQVWPWLTCKYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O2/c1-2-38-33(43)31(24-8-4-3-5-9-24)39-27-20-21-41(22-27)28-18-16-26(17-19-28)40-32(42)30-11-7-6-10-29(30)23-12-14-25(15-13-23)34(35,36)37/h3-19,27,31,39H,2,20-22H2,1H3,(H,38,43)(H,40,42).
What are the key properties of N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 586.66 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).