3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one

C21H22F4N2O4S — CID 55923966

IUPAC3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O4S/c1-15(16-2-4-17(22)5-3-16)14-20(28)26-10-12-27(13-11-26)32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,15H,10-14H2,1H3
InChIKeyVKTNGDZPKVOHSO-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.75
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one

3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 55923966) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
PubChem CID55923966
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O4S/c1-15(16-2-4-17(22)5-3-16)14-20(28)26-10-12-27(13-11-26)32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,15H,10-14H2,1H3
InChIKeyVKTNGDZPKVOHSO-UHFFFAOYSA-N
XLogP3.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one with MolForge

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Related Compounds

3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452
3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 55940839
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
2-thiophen-2-ylsulfanyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30892099
2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 175467284
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55518911
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
4-amino-1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120586981
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one (CID 55923966) is 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is VKTNGDZPKVOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c1-15(16-2-4-17(22)5-3-16)14-20(28)26-10-12-27(13-11-26)32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,15H,10-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 474.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 55923966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).