1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol

C21H26F3NO6S — CID 164613759

IUPAC1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F3NO6S/c1-20(2,27)13-31-19-17(14-5-7-16(8-6-14)32(3,28)29)11-15(12-26)18(25-19)30-10-4-9-21(22,23)24/h5-8,11,26-27H,4,9-10,12-13H2,1-3H3
InChIKeyXJUNHUOEBRIQIM-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.52
Rot. Bonds10

About 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol

1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164613759) has the molecular formula C21H26F3NO6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164613759
Molecular FormulaC21H26F3NO6S
Molecular Weight477.50 g/mol
Exact Mass477.14
IUPAC Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F3NO6S/c1-20(2,27)13-31-19-17(14-5-7-16(8-6-14)32(3,28)29)11-15(12-26)18(25-19)30-10-4-9-21(22,23)24/h5-8,11,26-27H,4,9-10,12-13H2,1-3H3
InChIKeyXJUNHUOEBRIQIM-UHFFFAOYSA-N
XLogP3.52
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164613759) is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is XJUNHUOEBRIQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO6S/c1-20(2,27)13-31-19-17(14-5-7-16(8-6-14)32(3,28)29)11-15(12-26)18(25-19)30-10-4-9-21(22,23)24/h5-8,11,26-27H,4,9-10,12-13H2,1-3H3.
What are the key properties of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 477.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164613759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).