About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide (PubChem CID 20747467) has the molecular formula C23H17Cl2F4N5O3
and a molecular weight of 558.32 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide.
Molecular Properties
| Compound Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide |
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| PubChem CID | 20747467 |
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| Molecular Formula | C23H17Cl2F4N5O3 |
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| Molecular Weight | 558.32 g/mol |
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| Exact Mass | 557.06 |
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| IUPAC Name | 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide |
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| SMILES | [H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C |
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| InChI | InChI=1S/C23H17Cl2F4N5O3/c1-34(2)20(30)11-3-5-14(16(26)7-11)21(35)33-19-15(8-13(25)9-17(19)37-23(27,28)29)22(36)32-18-6-4-12(24)10-31-18/h3-10,30H,1-2H3,(H,33,35)(H,31,32,36)/b30-20- |
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| InChIKey | ISOQQWYFEPCDBN-COEJQBHMSA-N |
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| XLogP | 5.82 |
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| TPSA | 107.41 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.32 |
| LogP ≤ 5 | 5.82 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide (CID 20747467) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide?
The InChIKey is ISOQQWYFEPCDBN-COEJQBHMSA-N. The full InChI is InChI=1S/C23H17Cl2F4N5O3/c1-34(2)20(30)11-3-5-14(16(26)7-11)21(35)33-19-15(8-13(25)9-17(19)37-23(27,28)29)22(36)32-18-6-4-12(24)10-31-18/h3-10,30H,1-2H3,(H,33,35)(H,31,32,36)/b30-20-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide has a molecular weight of 558.32 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 20747467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).