About 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (PubChem CID 18727653) has the molecular formula C23H17ClF3N5O3
and a molecular weight of 503.87 g/mol. Its IUPAC name is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.
Molecular Properties
| Compound Name | 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide |
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| PubChem CID | 18727653 |
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| Molecular Formula | C23H17ClF3N5O3 |
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| Molecular Weight | 503.87 g/mol |
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| Exact Mass | 503.10 |
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| IUPAC Name | 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1 |
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| InChI | InChI=1S/C23H17ClF3N5O3/c24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32/h1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b28-20- |
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| InChIKey | NGWRPADEYWGSPI-RRAHZORUSA-N |
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| XLogP | 4.78 |
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| TPSA | 107.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.87 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide (CID 18727653) is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.
What is the InChIKey of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is NGWRPADEYWGSPI-RRAHZORUSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3/c24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32/h1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b28-20-.
What are the key properties of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide?
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 503.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).