About methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58439681) has the molecular formula C25H16F5N3O4
and a molecular weight of 517.41 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate |
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| PubChem CID | 58439681 |
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| Molecular Formula | C25H16F5N3O4 |
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| Molecular Weight | 517.41 g/mol |
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| Exact Mass | 517.11 |
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| IUPAC Name | methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate |
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| SMILES | COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc[n+]([O-])c1-c1ccc(F)cc1F |
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| InChI | InChI=1S/C25H16F5N3O4/c1-36-24(34)17-13-15(37-23-18(25(28,29)30)4-2-10-31-23)7-9-20(17)32-21-5-3-11-33(35)22(21)16-8-6-14(26)12-19(16)27/h2-13,32H,1H3 |
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| InChIKey | GGAMTFRFFALQKJ-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 87.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 517.41 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58439681) is methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1Nc1ccc[n+]([O-])c1-c1ccc(F)cc1F.
What is the InChIKey of methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is GGAMTFRFFALQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N3O4/c1-36-24(34)17-13-15(37-23-18(25(28,29)30)4-2-10-31-23)7-9-20(17)32-21-5-3-11-33(35)22(21)16-8-6-14(26)12-19(16)27/h2-13,32H,1H3.
What are the key properties of methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 517.41 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-yl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58439681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).