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

C37H29F3N4O6 — CID 71078420

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71078420) has the molecular formula C37H29F3N4O6 and a molecular weight of 682.66 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71078420
• Molecular Formula: C37H29F3N4O6
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.20
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(C#Cc5ccc(C)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H29F3N4O6/c1-23-3-5-24(6-4-23)9-18-33-42-35(43-50-33)26-10-7-25(8-11-26)21-44(22-34(46)47)36(48)27-12-15-29(16-13-27)41-32(45)19-28-14-17-30(49-2)20-31(28)37(38,39)40/h3-8,10-17,20H,19,21-22H2,1-2H3,(H,41,45)(H,46,47)
• InChIKey: KWYVKFLUXLNHSP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71078420) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(C#Cc5ccc(C)cc5)n4)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-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is KWYVKFLUXLNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N4O6/c1-23-3-5-24(6-4-23)9-18-33-42-35(43-50-33)26-10-7-25(8-11-26)21-44(22-34(46)47)36(48)27-12-15-29(16-13-27)41-32(45)19-28-14-17-30(49-2)20-31(28)37(38,39)40/h3-8,10-17,20H,19,21-22H2,1-2H3,(H,41,45)(H,46,47).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 682.66 g/mol, XLogP of 6.38, 10 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-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71078420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).