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

C22H19F4N3O2S — CID 121069241

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

2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 121069241) has the molecular formula C22H19F4N3O2S and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 121069241
• Molecular Formula: C22H19F4N3O2S
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(CSc1ccc(F)cc1)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
• InChI: InChI=1S/C22H19F4N3O2S/c23-17-7-9-18(10-8-17)32-13-19(30)29-11-1-2-15(12-29)21-28-27-20(31-21)14-3-5-16(6-4-14)22(24,25)26/h3-10,15H,1-2,11-13H2
• InChIKey: MIXDBDOGZAFPAB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (CID 121069241) is 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.

What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is MIXDBDOGZAFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2S/c23-17-7-9-18(10-8-17)32-13-19(30)29-11-1-2-15(12-29)21-28-27-20(31-21)14-3-5-16(6-4-14)22(24,25)26/h3-10,15H,1-2,11-13H2.

What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?

2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 465.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121069241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).