About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine (PubChem CID 21262777) has the molecular formula C25H20F4N2O4S
and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine.
Molecular Properties
| Compound Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine |
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| PubChem CID | 21262777 |
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| Molecular Formula | C25H20F4N2O4S |
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| Molecular Weight | 520.50 g/mol |
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| Exact Mass | 520.11 |
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| IUPAC Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine |
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| SMILES | [O-][n+]1ccc(CC(c2ccc(OCc3cccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 |
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| InChI | InChI=1S/C25H20F4N2O4S/c26-24(27)34-21-5-3-17(13-22(21)35-25(28)29)20(12-16-7-9-31(32)10-8-16)18-4-6-23(30-14-18)33-15-19-2-1-11-36-19/h1-11,13-14,20,24-25H,12,15H2 |
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| InChIKey | AMULGUYIDMSHKX-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 67.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 520.50 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| 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 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine (CID 21262777) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine is [O-][n+]1ccc(CC(c2ccc(OCc3cccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine?
The InChIKey is AMULGUYIDMSHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4S/c26-24(27)34-21-5-3-17(13-22(21)35-25(28)29)20(12-16-7-9-31(32)10-8-16)18-4-6-23(30-14-18)33-15-19-2-1-11-36-19/h1-11,13-14,20,24-25H,12,15H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine has a molecular weight of 520.50 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(thiophen-2-ylmethoxy)pyridine is sourced from PubChem (CID 21262777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).