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

C33H26F3N5O6 — CID 71111872

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid (PubChem CID 71111872) has the molecular formula C33H26F3N5O6 and a molecular weight of 645.59 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
• PubChem CID: 71111872
• Molecular Formula: C33H26F3N5O6
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.18
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccn5)no4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H26F3N5O6/c1-46-25-14-11-23(26(17-25)33(34,35)36)16-28(42)38-24-12-9-22(10-13-24)32(45)41(19-29(43)44)18-20-5-7-21(8-6-20)31-39-30(40-47-31)27-4-2-3-15-37-27/h2-15,17H,16,18-19H2,1H3,(H,38,42)(H,43,44)
• InChIKey: XVNWENQJKSANBW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid (CID 71111872) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccccn5)no4)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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid?

The InChIKey is XVNWENQJKSANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O6/c1-46-25-14-11-23(26(17-25)33(34,35)36)16-28(42)38-24-12-9-22(10-13-24)32(45)41(19-29(43)44)18-20-5-7-21(8-6-20)31-39-30(40-47-31)27-4-2-3-15-37-27/h2-15,17H,16,18-19H2,1H3,(H,38,42)(H,43,44).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 645.59 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).