2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C26H20F5N3O3 — CID 46931793

About 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 46931793) has the molecular formula C26H20F5N3O3 and a molecular weight of 517.45 g/mol. Its IUPAC name is 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• PubChem CID: 46931793
• Molecular Formula: C26H20F5N3O3
• Molecular Weight: 517.45 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
• SMILES: Cc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(F)c3F)no2)ccc1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H20F5N3O3/c1-14-11-15(7-9-17(14)18-5-3-4-6-20(18)26(29,30)31)25-32-24(33-37-25)19-10-8-16(22(27)23(19)28)12-34(2)13-21(35)36/h3-11H,12-13H2,1-2H3,(H,35,36)
• InChIKey: HAFOQAXIKBGCPM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 46931793) is 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is Cc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(F)c3F)no2)ccc1-c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

The InChIKey is HAFOQAXIKBGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O3/c1-14-11-15(7-9-17(14)18-5-3-4-6-20(18)26(29,30)31)25-32-24(33-37-25)19-10-8-16(22(27)23(19)28)12-34(2)13-21(35)36/h3-11H,12-13H2,1-2H3,(H,35,36).

What are the key properties of 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?

2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 517.45 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46931793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).