1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one

C23H22F3NO6S — CID 46911309

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccc(-c3ccc(OC(F)(F)F)cc3)cc2=O)cc1S(C)(=O)=O
InChIInChI=1S/C23H22F3NO6S/c1-22(2,29)14-32-19-9-6-17(13-20(19)34(3,30)31)27-11-10-16(12-21(27)28)15-4-7-18(8-5-15)33-23(24,25)26/h4-13,29H,14H2,1-3H3
InChIKeyTVFICAIRESUUKN-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one (PubChem CID 46911309) has the molecular formula C23H22F3NO6S and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one
PubChem CID46911309
Molecular FormulaC23H22F3NO6S
Molecular Weight497.49 g/mol
Exact Mass497.11
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccc(-c3ccc(OC(F)(F)F)cc3)cc2=O)cc1S(C)(=O)=O
InChIInChI=1S/C23H22F3NO6S/c1-22(2,29)14-32-19-9-6-17(13-20(19)34(3,30)31)27-11-10-16(12-21(27)28)15-4-7-18(8-5-15)33-23(24,25)26/h4-13,29H,14H2,1-3H3
InChIKeyTVFICAIRESUUKN-UHFFFAOYSA-N
XLogP3.96
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyridin-2-one
CID 46911203
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 46911310
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 58580203
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
CID 46911706
1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 46911566
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 90731798
methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one
CID 58092387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one (CID 46911309) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one is CC(C)(O)COc1ccc(-n2ccc(-c3ccc(OC(F)(F)F)cc3)cc2=O)cc1S(C)(=O)=O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
The InChIKey is TVFICAIRESUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO6S/c1-22(2,29)14-32-19-9-6-17(13-20(19)34(3,30)31)27-11-10-16(12-21(27)28)15-4-7-18(8-5-15)33-23(24,25)26/h4-13,29H,14H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one has a molecular weight of 497.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methylsulfonylphenyl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 46911309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).