About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine (PubChem CID 21262780) has the molecular formula C27H21F5N2O4
and a molecular weight of 532.47 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine.
Molecular Properties
| Compound Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine |
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| PubChem CID | 21262780 |
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| Molecular Formula | C27H21F5N2O4 |
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| Molecular Weight | 532.47 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine |
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| SMILES | [O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 |
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| InChI | InChI=1S/C27H21F5N2O4/c28-21-5-1-18(2-6-21)16-36-25-8-4-20(15-33-25)22(13-17-9-11-34(35)12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2 |
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| InChIKey | BGOAVLKAINNIOM-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 67.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.47 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[(4-fluorophenyl)methoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine (CID 21262780) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine is [O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)cc3)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-[(4-fluorophenyl)methoxy]pyridine?
The InChIKey is BGOAVLKAINNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N2O4/c28-21-5-1-18(2-6-21)16-36-25-8-4-20(15-33-25)22(13-17-9-11-34(35)12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine has a molecular weight of 532.47 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(4-fluorophenyl)methoxy]pyridine is sourced from PubChem (CID 21262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).