About 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845987) has the molecular formula C36H34ClFN4O4
and a molecular weight of 641.14 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 11845987 |
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| Molecular Formula | C36H34ClFN4O4 |
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| Molecular Weight | 641.14 g/mol |
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| Exact Mass | 640.23 |
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| IUPAC Name | 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | CN(C)C(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1 |
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| InChI | InChI=1S/C36H34ClFN4O4/c1-41(2)36(45)39-26-13-15-29(22-8-11-25(37)12-9-22)24(18-26)21-46-28-14-16-30(31(38)20-28)34-40-32-19-23(35(43)44)10-17-33(32)42(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,39,45)(H,43,44) |
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| InChIKey | GGCIRHBWBZUBDJ-UHFFFAOYSA-N |
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| XLogP | 9.04 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 641.14 |
| LogP ≤ 5 | 9.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845987) is 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CN(C)C(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is GGCIRHBWBZUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFN4O4/c1-41(2)36(45)39-26-13-15-29(22-8-11-25(37)12-9-22)24(18-26)21-46-28-14-16-30(31(38)20-28)34-40-32-19-23(35(43)44)10-17-33(32)42(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,39,45)(H,43,44).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 641.14 g/mol, XLogP of 9.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).