3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid

C22H19F6N3O6S — CID 87503260

About 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid

3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid (PubChem CID 87503260) has the molecular formula C22H19F6N3O6S and a molecular weight of 567.46 g/mol. Its IUPAC name is 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 87503260
• Molecular Formula: C22H19F6N3O6S
• Molecular Weight: 567.46 g/mol
• Exact Mass: 567.09
• IUPAC Name: 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
• SMILES: CCc1cc(-c2noc(-c3ccc(OCC(F)(F)F)c(C(F)(F)F)c3)n2)ccc1S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C22H19F6N3O6S/c1-2-12-9-13(4-6-17(12)38(34,35)29-8-7-18(32)33)19-30-20(37-31-19)14-3-5-16(36-11-21(23,24)25)15(10-14)22(26,27)28/h3-6,9-10,29H,2,7-8,11H2,1H3,(H,32,33)
• InChIKey: SUSAOBUBDADKBO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?

The IUPAC name of 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid (CID 87503260) is 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is CCc1cc(-c2noc(-c3ccc(OCC(F)(F)F)c(C(F)(F)F)c3)n2)ccc1S(=O)(=O)NCCC(=O)O.

What is the InChIKey of 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?

The InChIKey is SUSAOBUBDADKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O6S/c1-2-12-9-13(4-6-17(12)38(34,35)29-8-7-18(32)33)19-30-20(37-31-19)14-3-5-16(36-11-21(23,24)25)15(10-14)22(26,27)28/h3-6,9-10,29H,2,7-8,11H2,1H3,(H,32,33).

What are the key properties of 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?

3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 567.46 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 87503260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).