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

C20H24F3NO6S — CID 164624213

IUPAC1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F3NO6S/c1-19(2,26)12-30-18-16(13-4-6-15(7-5-13)31(3,27)28)10-14(11-25)17(24-18)29-9-8-20(21,22)23/h4-7,10,25-26H,8-9,11-12H2,1-3H3
InChIKeyZFNUYYFTMQCDOW-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.13
Rot. Bonds9

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

1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164624213) has the molecular formula C20H24F3NO6S and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164624213
Molecular FormulaC20H24F3NO6S
Molecular Weight463.47 g/mol
Exact Mass463.13
IUPAC Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F3NO6S/c1-19(2,26)12-30-18-16(13-4-6-15(7-5-13)31(3,27)28)10-14(11-25)17(24-18)29-9-8-20(21,22)23/h4-7,10,25-26H,8-9,11-12H2,1-3H3
InChIKeyZFNUYYFTMQCDOW-UHFFFAOYSA-N
XLogP3.13
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164624213) is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is ZFNUYYFTMQCDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO6S/c1-19(2,26)12-30-18-16(13-4-6-15(7-5-13)31(3,27)28)10-14(11-25)17(24-18)29-9-8-20(21,22)23/h4-7,10,25-26H,8-9,11-12H2,1-3H3.
What are the key properties of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 463.47 g/mol, XLogP of 3.13, 9 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-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164624213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).