[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol

C17H17F4NO4S — CID 118168698

IUPAC[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol
SMILESCS(=O)(=O)CCCOc1ncc(-c2ccc(F)c(CO)c2)cc1C(F)(F)F
InChIInChI=1S/C17H17F4NO4S/c1-27(24,25)6-2-5-26-16-14(17(19,20)21)8-12(9-22-16)11-3-4-15(18)13(7-11)10-23/h3-4,7-9,23H,2,5-6,10H2,1H3
InChIKeyXWGFKYITEBAEPX-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.21
Rot. Bonds7

About [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol

[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol (PubChem CID 118168698) has the molecular formula C17H17F4NO4S and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol
PubChem CID118168698
Molecular FormulaC17H17F4NO4S
Molecular Weight407.39 g/mol
Exact Mass407.08
IUPAC Name[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol
SMILESCS(=O)(=O)CCCOc1ncc(-c2ccc(F)c(CO)c2)cc1C(F)(F)F
InChIInChI=1S/C17H17F4NO4S/c1-27(24,25)6-2-5-26-16-14(17(19,20)21)8-12(9-22-16)11-3-4-15(18)13(7-11)10-23/h3-4,7-9,23H,2,5-6,10H2,1H3
InChIKeyXWGFKYITEBAEPX-UHFFFAOYSA-N
XLogP3.21
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
CID 144863744
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 167442844
[2-fluoro-5-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134628152
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol
CID 123840673
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224344
(2-fluoro-5-pyridin-4-ylphenyl)methanol
CID 46315613
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 25184302
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol?
The IUPAC name of [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol (CID 118168698) is [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol?
The canonical SMILES for [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol is CS(=O)(=O)CCCOc1ncc(-c2ccc(F)c(CO)c2)cc1C(F)(F)F.
What is the InChIKey of [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol?
The InChIKey is XWGFKYITEBAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO4S/c1-27(24,25)6-2-5-26-16-14(17(19,20)21)8-12(9-22-16)11-3-4-15(18)13(7-11)10-23/h3-4,7-9,23H,2,5-6,10H2,1H3.
What are the key properties of [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol?
[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol has a molecular weight of 407.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[6-(3-methylsulfonylpropoxy)-5-(trifluoromethyl)-3-pyridinyl]phenyl]methanol is sourced from PubChem (CID 118168698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).