3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

C23H24F3N3O3S — CID 118984605

IUPAC3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCc1ccccc1C(C)c1noc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H24F3N3O3S/c1-15-6-3-4-9-20(15)16(2)21-27-22(32-28-21)17-10-12-29(13-11-17)33(30,31)19-8-5-7-18(14-19)23(24,25)26/h3-9,14,16-17H,10-13H2,1-2H3
InChIKeyZFQSZIALBOIXIL-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.12
Rot. Bonds5

About 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole

3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 118984605) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID118984605
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCc1ccccc1C(C)c1noc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H24F3N3O3S/c1-15-6-3-4-9-20(15)16(2)21-27-22(32-28-21)17-10-12-29(13-11-17)33(30,31)19-8-5-7-18(14-19)23(24,25)26/h3-9,14,16-17H,10-13H2,1-2H3
InChIKeyZFQSZIALBOIXIL-UHFFFAOYSA-N
XLogP5.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-3-[(1S)-1-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
CID 124711305
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-butan-2-yl-1,2,4-oxadiazole
CID 56728016
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71787036
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole (CID 118984605) is 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is Cc1ccccc1C(C)c1noc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is ZFQSZIALBOIXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15-6-3-4-9-20(15)16(2)21-27-22(32-28-21)17-10-12-29(13-11-17)33(30,31)19-8-5-7-18(14-19)23(24,25)26/h3-9,14,16-17H,10-13H2,1-2H3.
What are the key properties of 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole?
3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 479.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)ethyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118984605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).