2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol

C26H28F2N2O4 — CID 10863652

IUPAC2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1
InChIInChI=1S/C26H28F2N2O4/c1-26(2,31)24-9-7-19(16-29-24)21(14-17-10-12-30(32)13-11-17)18-6-8-22(34-25(27)28)23(15-18)33-20-4-3-5-20/h6-13,15-16,20-21,25,31H,3-5,14H2,1-2H3
InChIKeyBUDOEDOHAZRHPB-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.85
Rot. Bonds9

About 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol

2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol (PubChem CID 10863652) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol
PubChem CID10863652
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1
InChIInChI=1S/C26H28F2N2O4/c1-26(2,31)24-9-7-19(16-29-24)21(14-17-10-12-30(32)13-11-17)18-6-8-22(34-25(27)28)23(15-18)33-20-4-3-5-20/h6-13,15-16,20-21,25,31H,3-5,14H2,1-2H3
InChIKeyBUDOEDOHAZRHPB-UHFFFAOYSA-N
XLogP4.85
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
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 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol (CID 10863652) is 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1.
What is the InChIKey of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol?
The InChIKey is BUDOEDOHAZRHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-26(2,31)24-9-7-19(16-29-24)21(14-17-10-12-30(32)13-11-17)18-6-8-22(34-25(27)28)23(15-18)33-20-4-3-5-20/h6-13,15-16,20-21,25,31H,3-5,14H2,1-2H3.
What are the key properties of 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol?
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol has a molecular weight of 470.52 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 10863652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).