About [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174106214) has the molecular formula C26H23BF3N3O4
and a molecular weight of 509.29 g/mol. Its IUPAC name is [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.
Molecular Properties
| Compound Name | [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid |
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| PubChem CID | 174106214 |
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| Molecular Formula | C26H23BF3N3O4 |
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| Molecular Weight | 509.29 g/mol |
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| Exact Mass | 509.17 |
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| IUPAC Name | [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid |
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| SMILES | N#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)c1ccc(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C26H23BF3N3O4/c28-26(29,30)21-9-10-23(32-17-21)20(16-31)13-19-7-4-8-22(14-19)37-12-11-25(34)33-24(27(35)36)15-18-5-2-1-3-6-18/h1-10,13-14,17,24,35-36H,11-12,15H2,(H,33,34) |
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| InChIKey | WFALJDOVRLLALU-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 115.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.29 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 174106214) is [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is N#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is WFALJDOVRLLALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BF3N3O4/c28-26(29,30)21-9-10-23(32-17-21)20(16-31)13-19-7-4-8-22(14-19)37-12-11-25(34)33-24(27(35)36)15-18-5-2-1-3-6-18/h1-10,13-14,17,24,35-36H,11-12,15H2,(H,33,34).
What are the key properties of [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 509.29 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174106214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).