About 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid
1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 142822628) has the molecular formula C27H26F3N3O5
and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid |
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| PubChem CID | 142822628 |
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| Molecular Formula | C27H26F3N3O5 |
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| Molecular Weight | 529.52 g/mol |
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| Exact Mass | 529.18 |
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| IUPAC Name | 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid |
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| SMILES | O=C(NC1(C(=O)O)CCCC1)c1cccc(OCCCn2ccnc2C(=O)c2ccc(C(F)(F)F)cc2)c1 |
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| InChI | InChI=1S/C27H26F3N3O5/c28-27(29,30)20-9-7-18(8-10-20)22(34)23-31-13-15-33(23)14-4-16-38-21-6-3-5-19(17-21)24(35)32-26(25(36)37)11-1-2-12-26/h3,5-10,13,15,17H,1-2,4,11-12,14,16H2,(H,32,35)(H,36,37) |
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| InChIKey | APECFKRCIJSWHF-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 110.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 4.73 |
| 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-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid (CID 142822628) is 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)c1cccc(OCCCn2ccnc2C(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is APECFKRCIJSWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c28-27(29,30)20-9-7-18(8-10-20)22(34)23-31-13-15-33(23)14-4-16-38-21-6-3-5-19(17-21)24(35)32-26(25(36)37)11-1-2-12-26/h3,5-10,13,15,17H,1-2,4,11-12,14,16H2,(H,32,35)(H,36,37).
What are the key properties of 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid?
1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 529.52 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142822628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).