About 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276056) has the molecular formula C37H30F3N3O3
and a molecular weight of 621.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 5276056 |
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| Molecular Formula | C37H30F3N3O3 |
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| Molecular Weight | 621.66 g/mol |
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| Exact Mass | 621.22 |
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| IUPAC Name | 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| SMILES | COc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C37H30F3N3O3/c1-46-28-14-15-29(22-7-12-26(13-8-22)37(38,39)40)30(21-28)32-17-9-23-19-24(10-16-31(23)41-32)35-42-33-20-25(36(44)45)11-18-34(33)43(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,44,45) |
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| InChIKey | FFPYQGJEYLUVIF-UHFFFAOYSA-N |
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| XLogP | 9.82 |
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| TPSA | 77.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.66 |
| LogP ≤ 5 | 9.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276056) is 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is FFPYQGJEYLUVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N3O3/c1-46-28-14-15-29(22-7-12-26(13-8-22)37(38,39)40)30(21-28)32-17-9-23-19-24(10-16-31(23)41-32)35-42-33-20-25(36(44)45)11-18-34(33)43(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,44,45).
What are the key properties of 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 621.66 g/mol, XLogP of 9.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).