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

C28H21F7N2O5 — CID 21262803

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(OCc3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C28H21F7N2O5/c29-26(30)40-23-7-3-19(14-24(23)41-27(31)32)22(13-17-9-11-37(38)12-10-17)20-4-8-25(36-15-20)39-16-18-1-5-21(6-2-18)42-28(33,34)35/h1-12,14-15,22,26-27H,13,16H2
InChIKeyULNXMAQSJAACJB-UHFFFAOYSA-N
MW598.47 g/mol
LogP6.77
Rot. Bonds12

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine (PubChem CID 21262803) has the molecular formula C28H21F7N2O5 and a molecular weight of 598.47 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine
PubChem CID21262803
Molecular FormulaC28H21F7N2O5
Molecular Weight598.47 g/mol
Exact Mass598.13
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(OCc3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C28H21F7N2O5/c29-26(30)40-23-7-3-19(14-24(23)41-27(31)32)22(13-17-9-11-37(38)12-10-17)20-4-8-25(36-15-20)39-16-18-1-5-21(6-2-18)42-28(33,34)35/h1-12,14-15,22,26-27H,13,16H2
InChIKeyULNXMAQSJAACJB-UHFFFAOYSA-N
XLogP6.77
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(trifluoromethoxy)phenyl]methoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine (CID 21262803) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]methoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine is [O-][n+]1ccc(CC(c2ccc(OCc3ccc(OC(F)(F)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-(trifluoromethoxy)phenyl]methoxy]pyridine?
The InChIKey is ULNXMAQSJAACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F7N2O5/c29-26(30)40-23-7-3-19(14-24(23)41-27(31)32)22(13-17-9-11-37(38)12-10-17)20-4-8-25(36-15-20)39-16-18-1-5-21(6-2-18)42-28(33,34)35/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-(trifluoromethoxy)phenyl]methoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine has a molecular weight of 598.47 g/mol, XLogP of 6.77, 12 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-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine is sourced from PubChem (CID 21262803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).