1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

C22H17F4NO3S — CID 158449479

IUPAC1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F4NO3S/c23-18-11-17(22(24,25)26)12-21(13-18)31(29,30)20-7-4-15(5-8-20)10-19(28)6-3-16-2-1-9-27-14-16/h1-2,4-5,7-9,11-14H,3,6,10H2
InChIKeyHDUOKQCAKYDRHC-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158449479) has the molecular formula C22H17F4NO3S and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158449479
Molecular FormulaC22H17F4NO3S
Molecular Weight451.44 g/mol
Exact Mass451.09
IUPAC Name1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F4NO3S/c23-18-11-17(22(24,25)26)12-21(13-18)31(29,30)20-7-4-15(5-8-20)10-19(28)6-3-16-2-1-9-27-14-16/h1-2,4-5,7-9,11-14H,3,6,10H2
InChIKeyHDUOKQCAKYDRHC-UHFFFAOYSA-N
XLogP4.82
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-(Methylsulfonyl)phenyl)-2-(3-pyridinyl)-2-cyclopenten-1-one
CID 9796843
3-(4-(Methylsulfonyl)phenyl)-5-(trifluoromethyl)(2-pyridyl) phenyl ketone
CID 11211879
3-(4-Methanesulfonyl-phenyl)-2-(4-methyl-pyridin-3-yl)-cyclopent-2-enone
CID 10592313
1,1-Dioxo-2-pyridin-3-yl-1H-1lambda*6*-thiochromen-4-one
CID 44347575
1-(4-Methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
trans-(1R,2R)-2-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 76318275
3-(4-Methanesulfonyl-phenyl)-2-pyridin-2-yl-cyclopent-2-enone
CID 10567176
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 118217606
1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 118217961
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 118218840
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218895
[4-(4-Fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 118218928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (CID 158449479) is 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is HDUOKQCAKYDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO3S/c23-18-11-17(22(24,25)26)12-21(13-18)31(29,30)20-7-4-15(5-8-20)10-19(28)6-3-16-2-1-9-27-14-16/h1-2,4-5,7-9,11-14H,3,6,10H2.
What are the key properties of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 451.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).