About 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646199) has the molecular formula C25H15Cl2F4N7O
and a molecular weight of 576.34 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 23646199 |
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| Molecular Formula | C25H15Cl2F4N7O |
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| Molecular Weight | 576.34 g/mol |
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| Exact Mass | 575.07 |
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| IUPAC Name | 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)c(Cl)cc43)cc2F)c1 |
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| InChI | InChI=1S/C25H15Cl2F4N7O/c26-15-8-19-20(9-16(15)27)37(11-34-19)13-4-5-18(17(28)7-13)35-24(39)21-10-22(25(29,30)31)36-38(21)14-3-1-2-12(6-14)23(32)33/h1-11H,(H3,32,33)(H,35,39) |
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| InChIKey | OWWJAGHMUKHZEI-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 114.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.34 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646199) is 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)c(Cl)cc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OWWJAGHMUKHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F4N7O/c26-15-8-19-20(9-16(15)27)37(11-34-19)13-4-5-18(17(28)7-13)35-24(39)21-10-22(25(29,30)31)36-38(21)14-3-1-2-12(6-14)23(32)33/h1-11H,(H3,32,33)(H,35,39).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 576.34 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).