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

C36H29F3N4O5 — CID 71078419

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

2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (PubChem CID 71078419) has the molecular formula C36H29F3N4O5 and a molecular weight of 654.65 g/mol. Its IUPAC name is 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• PubChem CID: 71078419
• Molecular Formula: C36H29F3N4O5
• Molecular Weight: 654.65 g/mol
• Exact Mass: 654.21
• IUPAC Name: 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(C#Cc5ccc(C)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H29F3N4O5/c1-23-3-5-24(6-4-23)9-18-33-41-35(42-48-33)26-10-7-25(8-11-26)21-43(22-34(45)46)29-15-13-28(14-16-29)40-32(44)19-27-12-17-30(47-2)20-31(27)36(37,38)39/h3-8,10-17,20H,19,21-22H2,1-2H3,(H,40,44)(H,45,46)
• InChIKey: XUWJNLWCKJJXDF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (CID 71078419) is 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid.

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

The canonical SMILES for 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is COc1ccc(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(C#Cc5ccc(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]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

The InChIKey is XUWJNLWCKJJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N4O5/c1-23-3-5-24(6-4-23)9-18-33-41-35(42-48-33)26-10-7-25(8-11-26)21-43(22-34(45)46)29-15-13-28(14-16-29)40-32(44)19-27-12-17-30(47-2)20-31(27)36(37,38)39/h3-8,10-17,20H,19,21-22H2,1-2H3,(H,40,44)(H,45,46).

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

2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid has a molecular weight of 654.65 g/mol, XLogP of 6.74, 10 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]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 71078419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).