1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone

C22H20F3N3O4S — CID 121069583

IUPAC1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1
InChIInChI=1S/C22H20F3N3O4S/c1-14(29)16-4-2-6-19(12-16)33(30,31)28-11-3-5-17(13-28)21-27-26-20(32-21)15-7-9-18(10-8-15)22(23,24)25/h2,4,6-10,12,17H,3,5,11,13H2,1H3
InChIKeyGNIJNHLCFQLLMI-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.53
Rot. Bonds5

About 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 121069583) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID121069583
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1
InChIInChI=1S/C22H20F3N3O4S/c1-14(29)16-4-2-6-19(12-16)33(30,31)28-11-3-5-17(13-28)21-27-26-20(32-21)15-7-9-18(10-8-15)22(23,24)25/h2,4,6-10,12,17H,3,5,11,13H2,1H3
InChIKeyGNIJNHLCFQLLMI-UHFFFAOYSA-N
XLogP4.53
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069570
(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
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069594
2-(6-methyl-3-pyridinyl)-5-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 92558970
N-[4-[(3R)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963727
(2,6-difluorophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069158
1-[3-[(3S)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 1457484
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
N-[2-methoxy-5-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963709
2-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 92569570
2-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 92569569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 121069583) is 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nnc(-c4ccc(C(F)(F)F)cc4)o3)C2)c1.
What is the InChIKey of 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is GNIJNHLCFQLLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-14(29)16-4-2-6-19(12-16)33(30,31)28-11-3-5-17(13-28)21-27-26-20(32-21)15-7-9-18(10-8-15)22(23,24)25/h2,4,6-10,12,17H,3,5,11,13H2,1H3.
What are the key properties of 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 479.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 121069583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).