About 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (PubChem CID 24753797) has the molecular formula C30H34F3N3O4
and a molecular weight of 557.61 g/mol. Its IUPAC name is 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.
Molecular Properties
| Compound Name | 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole |
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| PubChem CID | 24753797 |
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| Molecular Formula | C30H34F3N3O4 |
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| Molecular Weight | 557.61 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole |
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| SMILES | COCCOc1ncccc1Cc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1C(F)(F)F |
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| InChI | InChI=1S/C30H34F3N3O4/c1-19(2)20-8-10-21(11-9-20)28-35-26-25(30(31,32)33)23(18-24(39-5)27(26)36(28)13-14-37-3)17-22-7-6-12-34-29(22)40-16-15-38-4/h6-12,18-19H,13-17H2,1-5H3 |
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| InChIKey | GXMQKRXNPGPMHC-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 67.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.61 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The IUPAC name of 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (CID 24753797) is 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The canonical SMILES for 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is COCCOc1ncccc1Cc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1C(F)(F)F.
What is the InChIKey of 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The InChIKey is GXMQKRXNPGPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-19(2)20-8-10-21(11-9-20)28-35-26-25(30(31,32)33)23(18-24(39-5)27(26)36(28)13-14-37-3)17-22-7-6-12-34-29(22)40-16-15-38-4/h6-12,18-19H,13-17H2,1-5H3.
What are the key properties of 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole has a molecular weight of 557.61 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 24753797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).