3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

C28H24F5N3O3 — CID 137385171

About 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid

3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (PubChem CID 137385171) has the molecular formula C28H24F5N3O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
• PubChem CID: 137385171
• Molecular Formula: C28H24F5N3O3
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
• SMILES: Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(CCF)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C28H24F5N3O3/c1-17-4-2-3-5-21(17)22-9-8-19(14-23(22)28(31,32)33)27-34-26(35-39-27)18-6-7-20(24(30)15-18)16-36(13-11-29)12-10-25(37)38/h2-9,14-15H,10-13,16H2,1H3,(H,37,38)
• InChIKey: RUDZVDZWYOESGB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?

The IUPAC name of 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid (CID 137385171) is 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?

The canonical SMILES for 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(CCF)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F.

What is the InChIKey of 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?

The InChIKey is RUDZVDZWYOESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N3O3/c1-17-4-2-3-5-21(17)22-9-8-19(14-23(22)28(31,32)33)27-34-26(35-39-27)18-6-7-20(24(30)15-18)16-36(13-11-29)12-10-25(37)38/h2-9,14-15H,10-13,16H2,1H3,(H,37,38).

What are the key properties of 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid?

3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid has a molecular weight of 545.51 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoroethyl-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 137385171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).