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

C21H20F3N3O3S — CID 3245549

IUPAC5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)no2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-4-6-15(7-5-14)20-25-19(26-30-20)16-3-2-12-27(13-16)31(28,29)18-10-8-17(9-11-18)21(22,23)24/h4-11,16H,2-3,12-13H2,1H3
InChIKeyQKSRBSYXABXFTH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.63
Rot. Bonds4

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

5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 3245549) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID3245549
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)no2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-4-6-15(7-5-14)20-25-19(26-30-20)16-3-2-12-27(13-16)31(28,29)18-10-8-17(9-11-18)21(22,23)24/h4-11,16H,2-3,12-13H2,1H3
InChIKeyQKSRBSYXABXFTH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 3245549) is 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is QKSRBSYXABXFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-14-4-6-15(7-5-14)20-25-19(26-30-20)16-3-2-12-27(13-16)31(28,29)18-10-8-17(9-11-18)21(22,23)24/h4-11,16H,2-3,12-13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
5-(4-methylphenyl)-3-[1-[4-(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 5-(4-methylphenyl)-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 3245549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).