About 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid
3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid (PubChem CID 56961051) has the molecular formula C26H20F3N5O4
and a molecular weight of 523.47 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid |
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| PubChem CID | 56961051 |
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| Molecular Formula | C26H20F3N5O4 |
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| Molecular Weight | 523.47 g/mol |
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| Exact Mass | 523.15 |
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| IUPAC Name | 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid |
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| SMILES | O=C(O)c1cccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1 |
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| InChI | InChI=1S/C26H20F3N5O4/c27-26(28,29)18-5-6-19-20(13-18)32-23(31-19)17-4-7-21(30-14-17)33-8-10-34(11-9-33)24(36)22(35)15-2-1-3-16(12-15)25(37)38/h1-7,12-14H,8-11H2,(H,31,32)(H,37,38) |
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| InChIKey | JJIZIEHZWSZLJA-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 119.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 523.47 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid (CID 56961051) is 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid is O=C(O)c1cccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1.
What is the InChIKey of 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid?
The InChIKey is JJIZIEHZWSZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c27-26(28,29)18-5-6-19-20(13-18)32-23(31-19)17-4-7-21(30-14-17)33-8-10-34(11-9-33)24(36)22(35)15-2-1-3-16(12-15)25(37)38/h1-7,12-14H,8-11H2,(H,31,32)(H,37,38).
What are the key properties of 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid?
3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid has a molecular weight of 523.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]acetyl]benzoic acid is sourced from PubChem (CID 56961051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).