1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

C16H21F3N2O3S — CID 78780067

IUPAC1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-3-7-15(22)20-8-10-21(11-9-20)25(23,24)14-6-4-5-13(12-14)16(17,18)19/h4-6,12H,2-3,7-11H2,1H3
InChIKeyXSOMTLRRDJPSGV-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.73
Rot. Bonds5

About 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 78780067) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID78780067
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-3-7-15(22)20-8-10-21(11-9-20)25(23,24)14-6-4-5-13(12-14)16(17,18)19/h4-6,12H,2-3,7-11H2,1H3
InChIKeyXSOMTLRRDJPSGV-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanesulfonamide
CID 55605549
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (CID 78780067) is 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is XSOMTLRRDJPSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-2-3-7-15(22)20-8-10-21(11-9-20)25(23,24)14-6-4-5-13(12-14)16(17,18)19/h4-6,12H,2-3,7-11H2,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 378.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 78780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).