About 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118548597) has the molecular formula C25H20ClF3N2O5
and a molecular weight of 520.89 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| PubChem CID | 118548597 |
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| Molecular Formula | C25H20ClF3N2O5 |
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| Molecular Weight | 520.89 g/mol |
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| Exact Mass | 520.10 |
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| IUPAC Name | 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| SMILES | O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3OC(F)(F)F)c[n+]2[O-])cc1 |
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| InChI | InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34) |
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| InChIKey | UAZKGEHRMPZZHB-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 102.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.89 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118548597) is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3OC(F)(F)F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is UAZKGEHRMPZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34).
What are the key properties of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 520.89 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).