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

C40H33F3N4O5 — CID 71078357

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

2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (PubChem CID 71078357) has the molecular formula C40H33F3N4O5 and a molecular weight of 706.72 g/mol. Its IUPAC name is 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]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-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• PubChem CID: 71078357
• Molecular Formula: C40H33F3N4O5
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.24
• IUPAC Name: 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C40H33F3N4O5/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-45-38(46-52-39)29-9-5-26(6-10-29)23-47(24-37(49)50)33-18-16-32(17-19-33)44-36(48)21-31-15-20-34(51-2)22-35(31)40(41,42)43/h3-20,22H,21,23-24H2,1-2H3,(H,44,48)(H,49,50)
• InChIKey: IKJPAOQJUXFDTG-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	8.68
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-[4-methoxy-2-(trifluoromethyl)phenyl]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-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid (CID 71078357) is 2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]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-[4-methoxy-2-(trifluoromethyl)phenyl]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-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is COc1ccc(CC(=O)Nc2ccc(N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)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-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid?

The InChIKey is IKJPAOQJUXFDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N4O5/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-45-38(46-52-39)29-9-5-26(6-10-29)23-47(24-37(49)50)33-18-16-32(17-19-33)44-36(48)21-31-15-20-34(51-2)22-35(31)40(41,42)43/h3-20,22H,21,23-24H2,1-2H3,(H,44,48)(H,49,50).

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

2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]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 706.72 g/mol, XLogP of 8.68, 12 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-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 71078357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).