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

C38H35F3N4O6 — CID 71111834

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111834) has the molecular formula C38H35F3N4O6 and a molecular weight of 700.71 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[3-(4-methylphenyl)propyl]-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-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111834
• Molecular Formula: C38H35F3N4O6
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.25
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(CCCc5ccc(C)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H35F3N4O6/c1-24-6-8-25(9-7-24)4-3-5-34-43-36(44-51-34)27-12-10-26(11-13-27)22-45(23-35(47)48)37(49)28-14-17-30(18-15-28)42-33(46)20-29-16-19-31(50-2)21-32(29)38(39,40)41/h6-19,21H,3-5,20,22-23H2,1-2H3,(H,42,46)(H,47,48)
• InChIKey: ZVHGCLSSXMTEBV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	7.16
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-[5-[3-(4-methylphenyl)propyl]-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-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71111834) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[3-(4-methylphenyl)propyl]-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-[3-(4-methylphenyl)propyl]-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-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(CCCc5ccc(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-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is ZVHGCLSSXMTEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O6/c1-24-6-8-25(9-7-24)4-3-5-34-43-36(44-51-34)27-12-10-26(11-13-27)22-45(23-35(47)48)37(49)28-14-17-30(18-15-28)42-33(46)20-29-16-19-31(50-2)21-32(29)38(39,40)41/h6-19,21H,3-5,20,22-23H2,1-2H3,(H,42,46)(H,47,48).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 700.71 g/mol, XLogP of 7.16, 14 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-[3-(4-methylphenyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).