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

C21H20F3N3O4S — CID 3225979

IUPAC3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O4S/c1-30-17-8-2-5-14(11-17)19-25-20(31-26-19)15-6-4-10-27(13-15)32(28,29)18-9-3-7-16(12-18)21(22,23)24/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3
InChIKeyBRKCXJPSPMKTIT-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.33
Rot. Bonds5

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

3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 3225979) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID3225979
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O4S/c1-30-17-8-2-5-14(11-17)19-25-20(31-26-19)15-6-4-10-27(13-15)32(28,29)18-9-3-7-16(12-18)21(22,23)24/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3
InChIKeyBRKCXJPSPMKTIT-UHFFFAOYSA-N
XLogP4.33
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 51613784
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
3-(3-methoxyphenyl)-5-(1-propylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 649557
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 27443705
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 3225979) is 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is BRKCXJPSPMKTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-30-17-8-2-5-14(11-17)19-25-20(31-26-19)15-6-4-10-27(13-15)32(28,29)18-9-3-7-16(12-18)21(22,23)24/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 467.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 3225979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).