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

C22H22F3N3O4S — CID 121069570

IUPAC2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1C
InChIInChI=1S/C22H22F3N3O4S/c1-14-12-18(9-10-19(14)31-2)33(29,30)28-11-3-4-16(13-28)21-27-26-20(32-21)15-5-7-17(8-6-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3
InChIKeyQPPOJWFKWGFFMG-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.64
Rot. Bonds5

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

2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 121069570) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID121069570
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1C
InChIInChI=1S/C22H22F3N3O4S/c1-14-12-18(9-10-19(14)31-2)33(29,30)28-11-3-4-16(13-28)21-27-26-20(32-21)15-5-7-17(8-6-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3
InChIKeyQPPOJWFKWGFFMG-UHFFFAOYSA-N
XLogP4.64
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132672869
N-[2-methoxy-5-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963709
1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 121069583
2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675747
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 51696662
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 99963554
(4-piperidin-1-ylsulfonylphenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069206
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069594

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 121069570) is 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)cc1C.
What is the InChIKey of 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is QPPOJWFKWGFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-14-12-18(9-10-19(14)31-2)33(29,30)28-11-3-4-16(13-28)21-27-26-20(32-21)15-5-7-17(8-6-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 481.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 121069570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).