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

C35H28F3N3O6 — CID 71111964

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid (PubChem CID 71111964) has the molecular formula C35H28F3N3O6 and a molecular weight of 643.62 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid
• PubChem CID: 71111964
• Molecular Formula: C35H28F3N3O6
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.19
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccc5)co4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H28F3N3O6/c1-46-28-16-13-26(29(18-28)35(36,37)38)17-31(42)39-27-14-11-25(12-15-27)34(45)41(20-32(43)44)19-22-7-9-24(10-8-22)33-40-30(21-47-33)23-5-3-2-4-6-23/h2-16,18,21H,17,19-20H2,1H3,(H,39,42)(H,43,44)
• InChIKey: PDKJGKQBMSWKIW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid (CID 71111964) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccc5)co4)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-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid?

The InChIKey is PDKJGKQBMSWKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N3O6/c1-46-28-16-13-26(29(18-28)35(36,37)38)17-31(42)39-27-14-11-25(12-15-27)34(45)41(20-32(43)44)19-22-7-9-24(10-8-22)33-40-30(21-47-33)23-5-3-2-4-6-23/h2-16,18,21H,17,19-20H2,1H3,(H,39,42)(H,43,44).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 643.62 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).