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

C20H21F3N2O3S — CID 75447209

IUPAC1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-8-18(9-7-17)29(27,28)25-14-12-24(13-15-25)11-10-19(26)16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyXBYLDOMCCGQHSK-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.28
Rot. Bonds6

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

1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 75447209) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID75447209
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-8-18(9-7-17)29(27,28)25-14-12-24(13-15-25)11-10-19(26)16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyXBYLDOMCCGQHSK-UHFFFAOYSA-N
XLogP3.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
N-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 155541688
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398656
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 75447209) is 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is O=C(CCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is XBYLDOMCCGQHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-8-18(9-7-17)29(27,28)25-14-12-24(13-15-25)11-10-19(26)16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 426.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 75447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).