1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one

C21H22F4N2O4S — CID 175467157

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
SMILESO=C(CCCOc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F4N2O4S/c22-17-6-8-19(9-7-17)32(29,30)27-12-10-26(11-13-27)20(28)5-2-14-31-18-4-1-3-16(15-18)21(23,24)25/h1,3-4,6-9,15H,2,5,10-14H2
InChIKeyUGFHGYWGOVRPGK-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.54
Rot. Bonds7

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one (PubChem CID 175467157) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
PubChem CID175467157
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
SMILESO=C(CCCOc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F4N2O4S/c22-17-6-8-19(9-7-17)32(29,30)27-12-10-26(11-13-27)20(28)5-2-14-31-18-4-1-3-16(15-18)21(23,24)25/h1,3-4,6-9,15H,2,5,10-14H2
InChIKeyUGFHGYWGOVRPGK-UHFFFAOYSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-(3-isopropoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625864
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 16233041
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
2-[4-[4-(4-Ethoxyphenoxy)butanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 4848361
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 9114544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one (CID 175467157) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one is O=C(CCCOc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
The InChIKey is UGFHGYWGOVRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c22-17-6-8-19(9-7-17)32(29,30)27-12-10-26(11-13-27)20(28)5-2-14-31-18-4-1-3-16(15-18)21(23,24)25/h1,3-4,6-9,15H,2,5,10-14H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one has a molecular weight of 474.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one is sourced from PubChem (CID 175467157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).