2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid

C39H32F2N4O5 — CID 71078158

About 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid

2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (PubChem CID 71078158) has the molecular formula C39H32F2N4O5 and a molecular weight of 674.70 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• PubChem CID: 71078158
• Molecular Formula: C39H32F2N4O5
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.23
• IUPAC Name: 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• SMILES: COc1ccc(F)c(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1F
• InChI: InChI=1S/C39H32F2N4O5/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-43-38(44-50-39)28-9-5-25(6-10-28)22-45(23-36(47)48)31-17-15-30(16-18-31)42-35(46)21-32-33(40)19-20-34(49-2)37(32)41/h3-20H,21-23H2,1-2H3,(H,42,46)(H,47,48)
• InChIKey: HOLPZANWHXVEKO-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	7.94
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

The IUPAC name of 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (CID 71078158) is 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid.

What is the SMILES notation for 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

The canonical SMILES for 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is COc1ccc(F)c(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1F.

What is the InChIKey of 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

The InChIKey is HOLPZANWHXVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F2N4O5/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-43-38(44-50-39)28-9-5-25(6-10-28)22-45(23-36(47)48)31-17-15-30(16-18-31)42-35(46)21-32-33(40)19-20-34(49-2)37(32)41/h3-20H,21-23H2,1-2H3,(H,42,46)(H,47,48).

What are the key properties of 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid has a molecular weight of 674.70 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 71078158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).