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

C21H17F6N3O4S — CID 46096587

IUPAC5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C21H17F6N3O4S/c22-20(23,24)15-3-1-13(2-4-15)18-28-19(34-29-18)14-9-11-30(12-10-14)35(31,32)17-7-5-16(6-8-17)33-21(25,26)27/h1-8,14H,9-12H2
InChIKeyKOZQGJZBSBDCIP-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.22
Rot. Bonds5

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

5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46096587) has the molecular formula C21H17F6N3O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46096587
Molecular FormulaC21H17F6N3O4S
Molecular Weight521.44 g/mol
Exact Mass521.08
IUPAC Name5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C21H17F6N3O4S/c22-20(23,24)15-3-1-13(2-4-15)18-28-19(34-29-18)14-9-11-30(12-10-14)35(31,32)17-7-5-16(6-8-17)33-21(25,26)27/h1-8,14H,9-12H2
InChIKeyKOZQGJZBSBDCIP-UHFFFAOYSA-N
XLogP5.22
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
3-pyridazin-4-yl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731373
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46096587) is 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1.
What is the InChIKey of 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is KOZQGJZBSBDCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4S/c22-20(23,24)15-3-1-13(2-4-15)18-28-19(34-29-18)14-9-11-30(12-10-14)35(31,32)17-7-5-16(6-8-17)33-21(25,26)27/h1-8,14H,9-12H2.
What are the key properties of 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 521.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46096587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).