About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324153) has the molecular formula C27H32BrClFN3O2
and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
Molecular Properties
| Compound Name | 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone |
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| PubChem CID | 58324153 |
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| Molecular Formula | C27H32BrClFN3O2 |
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| Molecular Weight | 564.93 g/mol |
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| Exact Mass | 563.14 |
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| IUPAC Name | 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone |
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| SMILES | CN(C)CCCCCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21 |
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| InChI | InChI=1S/C27H32BrClFN3O2/c1-32(2)10-4-3-5-11-33-17-31-27-24(33)14-21(25(34)16-35-15-18-6-7-18)22(26(27)30)12-19-8-9-20(28)13-23(19)29/h8-9,13-14,17-18H,3-7,10-12,15-16H2,1-2H3 |
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| InChIKey | HKHWNTXORPYHIT-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.93 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324153) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is CN(C)CCCCCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is HKHWNTXORPYHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClFN3O2/c1-32(2)10-4-3-5-11-33-17-31-27-24(33)14-21(25(34)16-35-15-18-6-7-18)22(26(27)30)12-19-8-9-20(28)13-23(19)29/h8-9,13-14,17-18H,3-7,10-12,15-16H2,1-2H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 564.93 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-[5-(dimethylamino)pentyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).