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

C36H31F3N4O6 — CID 71111648

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

2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71111648) has the molecular formula C36H31F3N4O6 and a molecular weight of 672.66 g/mol. Its IUPAC name is 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 71111648
• Molecular Formula: C36H31F3N4O6
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.22
• IUPAC Name: 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCc1ccc(-c2noc(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)n2)cc1
• InChI: InChI=1S/C36H31F3N4O6/c1-3-22-4-8-24(9-5-22)33-41-34(49-42-33)25-10-6-23(7-11-25)20-43(21-32(45)46)35(47)26-12-15-28(16-13-26)40-31(44)18-27-14-17-29(48-2)19-30(27)36(37,38)39/h4-17,19H,3,18,20-21H2,1-2H3,(H,40,44)(H,45,46)
• InChIKey: GBLOKGDPTQJYQM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 71111648) is 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCc1ccc(-c2noc(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(OC)cc5C(F)(F)F)cc4)cc3)n2)cc1.

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

The InChIKey is GBLOKGDPTQJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O6/c1-3-22-4-8-24(9-5-22)33-41-34(49-42-33)25-10-6-23(7-11-25)20-43(21-32(45)46)35(47)26-12-15-28(16-13-26)40-31(44)18-27-14-17-29(48-2)19-30(27)36(37,38)39/h4-17,19H,3,18,20-21H2,1-2H3,(H,40,44)(H,45,46).

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

2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 672.66 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71111648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).