About 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 59016317) has the molecular formula C33H33BrFN3O5
and a molecular weight of 650.55 g/mol. Its IUPAC name is 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 59016317 |
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| Molecular Formula | C33H33BrFN3O5 |
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| Molecular Weight | 650.55 g/mol |
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| Exact Mass | 649.16 |
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| IUPAC Name | 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1 |
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| InChI | InChI=1S/C33H33BrFN3O5/c34-27-10-6-20(32(40)37-14-12-24(39)13-15-37)16-22(27)19-43-25-8-9-26(28(35)18-25)31-36-29-17-21(33(41)42)7-11-30(29)38(31)23-4-2-1-3-5-23/h6-11,16-18,23-24,39H,1-5,12-15,19H2,(H,41,42) |
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| InChIKey | KBKHXBFQJLTOII-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 104.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.55 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 59016317) is 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is KBKHXBFQJLTOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrFN3O5/c34-27-10-6-20(32(40)37-14-12-24(39)13-15-37)16-22(27)19-43-25-8-9-26(28(35)18-25)31-36-29-17-21(33(41)42)7-11-30(29)38(31)23-4-2-1-3-5-23/h6-11,16-18,23-24,39H,1-5,12-15,19H2,(H,41,42).
What are the key properties of 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 650.55 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 59016317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).