About [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (PubChem CID 57465435) has the molecular formula C36H34F3N3O5
and a molecular weight of 645.68 g/mol. Its IUPAC name is [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.
Molecular Properties
| Compound Name | [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate |
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| PubChem CID | 57465435 |
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| Molecular Formula | C36H34F3N3O5 |
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| Molecular Weight | 645.68 g/mol |
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| Exact Mass | 645.25 |
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| IUPAC Name | [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate |
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| SMILES | CCNC(=O)C(CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NCC)c1ccccc1 |
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| InChI | InChI=1S/C36H34F3N3O5/c1-3-40-33(45)35(34(46)41-4-2,26-10-6-5-7-11-26)22-23-47-32(44)25-16-20-28(21-17-25)42-31(43)30-13-9-8-12-29(30)24-14-18-27(19-15-24)36(37,38)39/h5-21H,3-4,22-23H2,1-2H3,(H,40,45)(H,41,46)(H,42,43) |
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| InChIKey | NIIOQUAZHXNTQW-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.68 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 3 |
| 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 [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The IUPAC name of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (CID 57465435) is [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The canonical SMILES for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is CCNC(=O)C(CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NCC)c1ccccc1.
What is the InChIKey of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The InChIKey is NIIOQUAZHXNTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O5/c1-3-40-33(45)35(34(46)41-4-2,26-10-6-5-7-11-26)22-23-47-32(44)25-16-20-28(21-17-25)42-31(43)30-13-9-8-12-29(30)24-14-18-27(19-15-24)36(37,38)39/h5-21H,3-4,22-23H2,1-2H3,(H,40,45)(H,41,46)(H,42,43).
What are the key properties of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate has a molecular weight of 645.68 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 57465435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).