About 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 144970061) has the molecular formula C26H23ClF3N2O5+
and a molecular weight of 535.93 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| PubChem CID | 144970061 |
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| Molecular Formula | C26H23ClF3N2O5+ |
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| Molecular Weight | 535.93 g/mol |
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| Exact Mass | 535.12 |
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| IUPAC Name | 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| SMILES | CO[n+]1cc(-c2cc(Cl)ccc2OC(F)(F)F)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C26H22ClF3N2O5/c1-36-32-14-17(20-13-18(27)7-11-23(20)37-26(28,29)30)6-10-22(32)21(12-15-2-3-15)24(33)31-19-8-4-16(5-9-19)25(34)35/h4-11,13-15,21H,2-3,12H2,1H3,(H-,31,33,34,35)/p+1 |
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| InChIKey | WNGLIDDLTVOMKM-UHFFFAOYSA-O |
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| XLogP | 5.47 |
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| TPSA | 88.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.93 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 144970061) is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2OC(F)(F)F)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is WNGLIDDLTVOMKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-36-32-14-17(20-13-18(27)7-11-23(20)37-26(28,29)30)6-10-22(32)21(12-15-2-3-15)24(33)31-19-8-4-16(5-9-19)25(34)35/h4-11,13-15,21H,2-3,12H2,1H3,(H-,31,33,34,35)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 535.93 g/mol, XLogP of 5.47, 9 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-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 144970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).