trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane

C24H20F7N5OS — CID 178128060

About trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane

trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane (PubChem CID 178128060) has the molecular formula C24H20F7N5OS and a molecular weight of 559.51 g/mol. Its IUPAC name is trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane.

Molecular Properties

• Compound Name: trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane
• PubChem CID: 178128060
• Molecular Formula: C24H20F7N5OS
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.13
• IUPAC Name: trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane
• SMILES: Fc1ccc(-c2nc(CN3CCC(c4ncc(-c5cccc(S(F)(F)F)c5)[nH]4)CC3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C24H20F7N5OS/c25-19-5-4-16(11-18(19)24(26,27)28)23-34-21(35-37-23)13-36-8-6-14(7-9-36)22-32-12-20(33-22)15-2-1-3-17(10-15)38(29,30)31/h1-5,10-12,14H,6-9,13H2,(H,32,33)
• InChIKey: FEJKYGLWBWIUPT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane?

The IUPAC name of trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane (CID 178128060) is trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane.

What is the SMILES notation for trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane?

The canonical SMILES for trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane is Fc1ccc(-c2nc(CN3CCC(c4ncc(-c5cccc(S(F)(F)F)c5)[nH]4)CC3)no2)cc1C(F)(F)F.

What is the InChIKey of trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane?

The InChIKey is FEJKYGLWBWIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7N5OS/c25-19-5-4-16(11-18(19)24(26,27)28)23-34-21(35-37-23)13-36-8-6-14(7-9-36)22-32-12-20(33-22)15-2-1-3-17(10-15)38(29,30)31/h1-5,10-12,14H,6-9,13H2,(H,32,33).

What are the key properties of trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane?

trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane has a molecular weight of 559.51 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoro-[3-[2-[1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]phenyl]-λ4-sulfane is sourced from PubChem (CID 178128060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).