About 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid
2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (PubChem CID 16745856) has the molecular formula C32H26F3N5O3
and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 16745856 |
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| Molecular Formula | C32H26F3N5O3 |
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| Molecular Weight | 585.59 g/mol |
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| Exact Mass | 585.20 |
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| IUPAC Name | 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid |
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| SMILES | COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1 |
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| InChI | InChI=1S/C32H26F3N5O3/c1-43-24-11-5-20(6-12-24)30-38-26-18-22(32(33,34)35)8-14-28(26)40(30)16-2-15-39-27-13-7-21(31(41)42)17-25(27)37-29(39)19-3-9-23(36)10-4-19/h3-14,17-18H,2,15-16,36H2,1H3,(H,41,42) |
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| InChIKey | UZJIHJVFOHDZRP-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 108.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.59 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (CID 16745856) is 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The InChIKey is UZJIHJVFOHDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3/c1-43-24-11-5-20(6-12-24)30-38-26-18-22(32(33,34)35)8-14-28(26)40(30)16-2-15-39-27-13-7-21(31(41)42)17-25(27)37-29(39)19-3-9-23(36)10-4-19/h3-14,17-18H,2,15-16,36H2,1H3,(H,41,42).
What are the key properties of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.59 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16745856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).