About methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate
methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 59016323) has the molecular formula C34H35BrFN3O5
and a molecular weight of 664.57 g/mol. Its IUPAC name is methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate |
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| PubChem CID | 59016323 |
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| Molecular Formula | C34H35BrFN3O5 |
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| Molecular Weight | 664.57 g/mol |
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| Exact Mass | 663.17 |
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| IUPAC Name | methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate |
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| SMILES | COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1 |
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| InChI | InChI=1S/C34H35BrFN3O5/c1-43-34(42)22-8-12-31-30(18-22)37-32(39(31)24-5-3-2-4-6-24)27-10-9-26(19-29(27)36)44-20-23-17-21(7-11-28(23)35)33(41)38-15-13-25(40)14-16-38/h7-12,17-19,24-25,40H,2-6,13-16,20H2,1H3 |
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| InChIKey | HEEXIWKOKHUCHO-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.57 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 59016323) is methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1.
What is the InChIKey of methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is HEEXIWKOKHUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrFN3O5/c1-43-34(42)22-8-12-31-30(18-22)37-32(39(31)24-5-3-2-4-6-24)27-10-9-26(19-29(27)36)44-20-23-17-21(7-11-28(23)35)33(41)38-15-13-25(40)14-16-38/h7-12,17-19,24-25,40H,2-6,13-16,20H2,1H3.
What are the key properties of methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 664.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 59016323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).