2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid

C35H29F3N4O6 — CID 71111790

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111790) has the molecular formula C35H29F3N4O6 and a molecular weight of 658.63 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111790
• Molecular Formula: C35H29F3N4O6
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.20
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccc5C)no4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H29F3N4O6/c1-21-5-3-4-6-28(21)32-40-33(48-41-32)23-9-7-22(8-10-23)19-42(20-31(44)45)34(46)24-11-14-26(15-12-24)39-30(43)17-25-13-16-27(47-2)18-29(25)35(36,37)38/h3-16,18H,17,19-20H2,1-2H3,(H,39,43)(H,44,45)
• InChIKey: CAHXDANVKQSHRK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (CID 71111790) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccc5C)no4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is CAHXDANVKQSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O6/c1-21-5-3-4-6-28(21)32-40-33(48-41-32)23-9-7-22(8-10-23)19-42(20-31(44)45)34(46)24-11-14-26(15-12-24)39-30(43)17-25-13-16-27(47-2)18-29(25)35(36,37)38/h3-16,18H,17,19-20H2,1-2H3,(H,39,43)(H,44,45).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 658.63 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).