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

C21H20F3N3O3S — CID 1456647

IUPAC3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-8-10-15(11-9-14)19-25-20(30-26-19)16-5-4-12-27(13-16)31(28,29)18-7-3-2-6-17(18)21(22,23)24/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m1/s1
InChIKeyPOTZNRBRMXBHEN-MRXNPFEDSA-N
MW451.47 g/mol
LogP4.63
Rot. Bonds4

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

3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 1456647) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID1456647
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-8-10-15(11-9-14)19-25-20(30-26-19)16-5-4-12-27(13-16)31(28,29)18-7-3-2-6-17(18)21(22,23)24/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m1/s1
InChIKeyPOTZNRBRMXBHEN-MRXNPFEDSA-N
XLogP4.63
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3226125
3-(5-methylfuran-2-yl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1457470
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 47092466
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
3-(4-fluorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 3225886
3-(4-chlorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 42761070
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112505
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 1456647) is 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is POTZNRBRMXBHEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-14-8-10-15(11-9-14)19-25-20(30-26-19)16-5-4-12-27(13-16)31(28,29)18-7-3-2-6-17(18)21(22,23)24/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 451.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 1456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).