About 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid
2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (PubChem CID 16745863) has the molecular formula C31H23F4N5O2
and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 16745863 |
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| Molecular Formula | C31H23F4N5O2 |
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| Molecular Weight | 573.55 g/mol |
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| Exact Mass | 573.18 |
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| IUPAC Name | 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid |
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| SMILES | Nc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc32)cc1 |
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| InChI | InChI=1S/C31H23F4N5O2/c32-22-8-2-18(3-9-22)28-38-25-17-21(31(33,34)35)7-13-27(25)40(28)15-1-14-39-26-12-6-20(30(41)42)16-24(26)37-29(39)19-4-10-23(36)11-5-19/h2-13,16-17H,1,14-15,36H2,(H,41,42) |
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| InChIKey | HGHLSAOYFDKEHS-UHFFFAOYSA-N |
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| XLogP | 7.25 |
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| TPSA | 98.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.55 |
| LogP ≤ 5 | 7.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (CID 16745863) is 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is Nc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The InChIKey is HGHLSAOYFDKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O2/c32-22-8-2-18(3-9-22)28-38-25-17-21(31(33,34)35)7-13-27(25)40(28)15-1-14-39-26-12-6-20(30(41)42)16-24(26)37-29(39)19-4-10-23(36)11-5-19/h2-13,16-17H,1,14-15,36H2,(H,41,42).
What are the key properties of 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid has a molecular weight of 573.55 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16745863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).