2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C20H20F3NO3S — CID 90820151

IUPAC2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CCc2ccccc2)C1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)16-7-4-8-19(13-16)28(26,27)24-12-11-18(25)14-17(24)10-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
InChIKeyZEWWZNCRZGICKJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.06
Rot. Bonds5

About 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 90820151) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID90820151
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CCc2ccccc2)C1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)16-7-4-8-19(13-16)28(26,27)24-12-11-18(25)14-17(24)10-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
InChIKeyZEWWZNCRZGICKJ-UHFFFAOYSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
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8a-benzyl-2-(4-fluorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442918
1-(Phenylsulfonyl)octahydro-4(1H)-quinolinone
CID 555825
CB1R antagonist 1
CID 2729560
8a-benzyl-2-(2-(trifluoromethyl)phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442913
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
[1-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
CID 2740746

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 90820151) is 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CCc2ccccc2)C1.
What is the InChIKey of 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is ZEWWZNCRZGICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)16-7-4-8-19(13-16)28(26,27)24-12-11-18(25)14-17(24)10-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2.
What are the key properties of 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 411.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 90820151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).