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

C27H19F7N2O5 — CID 21262804

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H19F7N2O5/c28-25(29)39-22-7-1-17(14-23(22)40-26(30)31)21(13-16-9-11-36(37)12-10-16)18-2-8-24(35-15-18)38-19-3-5-20(6-4-19)41-27(32,33)34/h1-12,14-15,21,25-26H,13H2
InChIKeyNLHQOTZXFPAXRD-UHFFFAOYSA-N
MW584.44 g/mol
LogP6.98
Rot. Bonds11

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine (PubChem CID 21262804) has the molecular formula C27H19F7N2O5 and a molecular weight of 584.44 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
PubChem CID21262804
Molecular FormulaC27H19F7N2O5
Molecular Weight584.44 g/mol
Exact Mass584.12
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
SMILES[O-][n+]1ccc(CC(c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H19F7N2O5/c28-25(29)39-22-7-1-17(14-23(22)40-26(30)31)21(13-16-9-11-36(37)12-10-16)18-2-8-24(35-15-18)38-19-3-5-20(6-4-19)41-27(32,33)34/h1-12,14-15,21,25-26H,13H2
InChIKeyNLHQOTZXFPAXRD-UHFFFAOYSA-N
XLogP6.98
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 56.98
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)phenoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine (CID 21262804) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]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)phenoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine is [O-][n+]1ccc(CC(c2ccc(Oc3ccc(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)phenoxy]pyridine?
The InChIKey is NLHQOTZXFPAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O5/c28-25(29)39-22-7-1-17(14-23(22)40-26(30)31)21(13-16-9-11-36(37)12-10-16)18-2-8-24(35-15-18)38-19-3-5-20(6-4-19)41-27(32,33)34/h1-12,14-15,21,25-26H,13H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine has a molecular weight of 584.44 g/mol, XLogP of 6.98, 11 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)phenoxy]pyridine is sourced from PubChem (CID 21262804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).