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

C28H24F4N2O6S — CID 21262783

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine
SMILESCS(=O)(=O)c1ccc(COc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H24F4N2O6S/c1-41(36,37)22-6-2-19(3-7-22)17-38-26-9-5-21(16-33-26)23(14-18-10-12-34(35)13-11-18)20-4-8-24(39-27(29)30)25(15-20)40-28(31)32/h2-13,15-16,23,27-28H,14,17H2,1H3
InChIKeyDDRPOWBKWSJSJO-UHFFFAOYSA-N
MW592.57 g/mol
LogP5.27
Rot. Bonds12

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine (PubChem CID 21262783) has the molecular formula C28H24F4N2O6S and a molecular weight of 592.57 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine
PubChem CID21262783
Molecular FormulaC28H24F4N2O6S
Molecular Weight592.57 g/mol
Exact Mass592.13
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine
SMILESCS(=O)(=O)c1ccc(COc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H24F4N2O6S/c1-41(36,37)22-6-2-19(3-7-22)17-38-26-9-5-21(16-33-26)23(14-18-10-12-34(35)13-11-18)20-4-8-24(39-27(29)30)25(15-20)40-28(31)32/h2-13,15-16,23,27-28H,14,17H2,1H3
InChIKeyDDRPOWBKWSJSJO-UHFFFAOYSA-N
XLogP5.27
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylsulfonylphenyl)methoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine (CID 21262783) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine is CS(=O)(=O)c1ccc(COc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine?
The InChIKey is DDRPOWBKWSJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O6S/c1-41(36,37)22-6-2-19(3-7-22)17-38-26-9-5-21(16-33-26)23(14-18-10-12-34(35)13-11-18)20-4-8-24(39-27(29)30)25(15-20)40-28(31)32/h2-13,15-16,23,27-28H,14,17H2,1H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-methylsulfonylphenyl)methoxy]pyridine has a molecular weight of 592.57 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylsulfonylphenyl)methoxy]pyridine is sourced from PubChem (CID 21262783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).