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

C30H27F5N2O4 — CID 21262793

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
SMILESCC(C)(COc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C30H27F5N2O4/c1-30(2,22-5-7-23(31)8-6-22)18-39-27-10-4-21(17-36-27)24(15-19-11-13-37(38)14-12-19)20-3-9-25(40-28(32)33)26(16-20)41-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3
InChIKeyKBZWMIHRBXXCTF-UHFFFAOYSA-N
MW574.55 g/mol
LogP6.79
Rot. Bonds12

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine (PubChem CID 21262793) has the molecular formula C30H27F5N2O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
PubChem CID21262793
Molecular FormulaC30H27F5N2O4
Molecular Weight574.55 g/mol
Exact Mass574.19
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
SMILESCC(C)(COc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C30H27F5N2O4/c1-30(2,22-5-7-23(31)8-6-22)18-39-27-10-4-21(17-36-27)24(15-19-11-13-37(38)14-12-19)20-3-9-25(40-28(32)33)26(16-20)41-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3
InChIKeyKBZWMIHRBXXCTF-UHFFFAOYSA-N
XLogP6.79
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.79
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-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine (CID 21262793) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine is CC(C)(COc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
The InChIKey is KBZWMIHRBXXCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O4/c1-30(2,22-5-7-23(31)8-6-22)18-39-27-10-4-21(17-36-27)24(15-19-11-13-37(38)14-12-19)20-3-9-25(40-28(32)33)26(16-20)41-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine has a molecular weight of 574.55 g/mol, XLogP of 6.79, 12 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-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine is sourced from PubChem (CID 21262793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).