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

C22H22F3N3O3S — CID 121069594

IUPAC2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1
InChIInChI=1S/C22H22F3N3O3S/c1-15-4-2-5-16(12-15)14-32(29,30)28-11-3-6-18(13-28)21-27-26-20(31-21)17-7-9-19(10-8-17)22(23,24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3
InChIKeyXAPRBZALXQJIOZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.77
Rot. Bonds5

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

2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 121069594) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID121069594
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1
InChIInChI=1S/C22H22F3N3O3S/c1-15-4-2-5-16(12-15)14-32(29,30)28-11-3-6-18(13-28)21-27-26-20(31-21)17-7-9-19(10-8-17)22(23,24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3
InChIKeyXAPRBZALXQJIOZ-UHFFFAOYSA-N
XLogP4.77
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 121069583
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069570
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121117253
1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 121069413
2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 51137796
2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
CID 121069563
(2,6-difluorophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069158
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
(4-piperidin-1-ylsulfonylphenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069206
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069157

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 121069594) is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1cccc(CS(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is XAPRBZALXQJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-15-4-2-5-16(12-15)14-32(29,30)28-11-3-6-18(13-28)21-27-26-20(31-21)17-7-9-19(10-8-17)22(23,24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 465.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 121069594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).