5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine

C27H20F6N2O4 — CID 21262781

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)c(F)c3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H20F6N2O4/c28-21-4-1-17(12-22(21)29)15-37-25-6-3-19(14-34-25)20(11-16-7-9-35(36)10-8-16)18-2-5-23(38-26(30)31)24(13-18)39-27(32)33/h1-10,12-14,20,26-27H,11,15H2
InChIKeyGURNBJVZPPDOES-UHFFFAOYSA-N
MW550.46 g/mol
LogP6.15
Rot. Bonds11

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine (PubChem CID 21262781) has the molecular formula C27H20F6N2O4 and a molecular weight of 550.46 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine
PubChem CID21262781
Molecular FormulaC27H20F6N2O4
Molecular Weight550.46 g/mol
Exact Mass550.13
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)c(F)c3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H20F6N2O4/c28-21-4-1-17(12-22(21)29)15-37-25-6-3-19(14-34-25)20(11-16-7-9-35(36)10-8-16)18-2-5-23(38-26(30)31)24(13-18)39-27(32)33/h1-10,12-14,20,26-27H,11,15H2
InChIKeyGURNBJVZPPDOES-UHFFFAOYSA-N
XLogP6.15
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3,4-difluorophenyl)methoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine (CID 21262781) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine is [O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)c(F)c3)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-[(3,4-difluorophenyl)methoxy]pyridine?
The InChIKey is GURNBJVZPPDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O4/c28-21-4-1-17(12-22(21)29)15-37-25-6-3-19(14-34-25)20(11-16-7-9-35(36)10-8-16)18-2-5-23(38-26(30)31)24(13-18)39-27(32)33/h1-10,12-14,20,26-27H,11,15H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine has a molecular weight of 550.46 g/mol, XLogP of 6.15, 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-[(3,4-difluorophenyl)methoxy]pyridine is sourced from PubChem (CID 21262781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).