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

C36H28F3N5O6 — CID 71111969

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

2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71111969) has the molecular formula C36H28F3N5O6 and a molecular weight of 683.64 g/mol. Its IUPAC name is 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 71111969
• Molecular Formula: C36H28F3N5O6
• Molecular Weight: 683.64 g/mol
• Exact Mass: 683.20
• IUPAC Name: 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6[nH]ccc6c5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H28F3N5O6/c1-49-28-12-8-24(29(18-28)36(37,38)39)17-31(45)41-27-10-6-23(7-11-27)35(48)44(20-32(46)47)19-21-2-4-22(5-3-21)33-42-34(50-43-33)26-9-13-30-25(16-26)14-15-40-30/h2-16,18,40H,17,19-20H2,1H3,(H,41,45)(H,46,47)
• InChIKey: CVOAEAJTLJIYEF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 150.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.64
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 71111969) is 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6[nH]ccc6c5)n4)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is CVOAEAJTLJIYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N5O6/c1-49-28-12-8-24(29(18-28)36(37,38)39)17-31(45)41-27-10-6-23(7-11-27)35(48)44(20-32(46)47)19-21-2-4-22(5-3-21)33-42-34(50-43-33)26-9-13-30-25(16-26)14-15-40-30/h2-16,18,40H,17,19-20H2,1H3,(H,41,45)(H,46,47).

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

2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 683.64 g/mol, XLogP of 6.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).