About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 58324311) has the molecular formula C24H26BrClFN3O3
and a molecular weight of 538.85 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.
Molecular Properties
| Compound Name | 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone |
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| PubChem CID | 58324311 |
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| Molecular Formula | C24H26BrClFN3O3 |
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| Molecular Weight | 538.85 g/mol |
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| Exact Mass | 537.08 |
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| IUPAC Name | 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone |
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| SMILES | O=C(COCCO)c1cc2c(ncn2CC2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl |
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| InChI | InChI=1S/C24H26BrClFN3O3/c25-17-2-1-16(20(26)10-17)9-19-18(22(32)13-33-8-7-31)11-21-24(23(19)27)29-14-30(21)12-15-3-5-28-6-4-15/h1-2,10-11,14-15,28,31H,3-9,12-13H2 |
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| InChIKey | ZEXUJKQFHGDLAY-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 76.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.85 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (CID 58324311) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is O=C(COCCO)c1cc2c(ncn2CC2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is ZEXUJKQFHGDLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O3/c25-17-2-1-16(20(26)10-17)9-19-18(22(32)13-33-8-7-31)11-21-24(23(19)27)29-14-30(21)12-15-3-5-28-6-4-15/h1-2,10-11,14-15,28,31H,3-9,12-13H2.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 538.85 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 58324311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).