2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid

C53H42F8N6O6 — CID 91521937

About 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid

2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid (PubChem CID 91521937) has the molecular formula C53H42F8N6O6 and a molecular weight of 1010.94 g/mol. Its IUPAC name is 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid
• PubChem CID: 91521937
• Molecular Formula: C53H42F8N6O6
• Molecular Weight: 1010.94 g/mol
• Exact Mass: 1010.30
• IUPAC Name: 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid
• SMILES: CCc1cc(-c2cc(CN(C)CC(=O)O)c(F)c(-c3noc(-c4ccc(-c5ccccc5C)c(C(F)(F)F)c4)n3)c2)ccc1-c1ccc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(F)c3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C53H42F8N6O6/c1-5-29-18-30(12-15-38(29)40-17-14-32(22-43(40)53(59,60)61)50-62-48(64-72-50)31-10-11-34(44(54)23-31)24-66(3)26-45(68)69)35-19-36(25-67(4)27-46(70)71)47(55)41(20-35)49-63-51(73-65-49)33-13-16-39(42(21-33)52(56,57)58)37-9-7-6-8-28(37)2/h6-23H,5,24-27H2,1-4H3,(H,68,69)(H,70,71)
• InChIKey: OQNJZQAGYNAJAE-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 158.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.94
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid (CID 91521937) is 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid is CCc1cc(-c2cc(CN(C)CC(=O)O)c(F)c(-c3noc(-c4ccc(-c5ccccc5C)c(C(F)(F)F)c4)n3)c2)ccc1-c1ccc(-c2nc(-c3ccc(CN(C)CC(=O)O)c(F)c3)no2)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid?

The InChIKey is OQNJZQAGYNAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42F8N6O6/c1-5-29-18-30(12-15-38(29)40-17-14-32(22-43(40)53(59,60)61)50-62-48(64-72-50)31-10-11-34(44(54)23-31)24-66(3)26-45(68)69)35-19-36(25-67(4)27-46(70)71)47(55)41(20-35)49-63-51(73-65-49)33-13-16-39(42(21-33)52(56,57)58)37-9-7-6-8-28(37)2/h6-23H,5,24-27H2,1-4H3,(H,68,69)(H,70,71).

What are the key properties of 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid?

2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid has a molecular weight of 1010.94 g/mol, XLogP of 12.34, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[4-[4-[3-[[carboxymethyl(methyl)amino]methyl]-4-fluoro-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-ethylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 91521937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).