About 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67403137) has the molecular formula C27H36BrN3O4Si
and a molecular weight of 574.59 g/mol. Its IUPAC name is 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid |
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| PubChem CID | 67403137 |
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| Molecular Formula | C27H36BrN3O4Si |
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| Molecular Weight | 574.59 g/mol |
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| Exact Mass | 573.17 |
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| IUPAC Name | 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid |
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| SMILES | C[Si](C)(C)CCOCn1cnc2c(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(Br)cc21 |
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| InChI | InChI=1S/C27H36BrN3O4Si/c1-36(2,3)14-13-34-20-31-19-29-25-21(15-23(28)16-24(25)31)17-35-18-27(22-7-5-4-6-8-22)9-11-30(12-10-27)26(32)33/h4-8,15-16,19H,9-14,17-18,20H2,1-3H3,(H,32,33) |
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| InChIKey | BRAFIJVILFOJHA-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 76.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.59 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67403137) is 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is C[Si](C)(C)CCOCn1cnc2c(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(Br)cc21.
What is the InChIKey of 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is BRAFIJVILFOJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O4Si/c1-36(2,3)14-13-34-20-31-19-29-25-21(15-23(28)16-24(25)31)17-35-18-27(22-7-5-4-6-8-22)9-11-30(12-10-27)26(32)33/h4-8,15-16,19H,9-14,17-18,20H2,1-3H3,(H,32,33).
What are the key properties of 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67403137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).