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

C37H31F3N4O7 — CID 71489087

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 71489087) has the molecular formula C37H31F3N4O7 and a molecular weight of 700.67 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 71489087
• Molecular Formula: C37H31F3N4O7
• Molecular Weight: 700.67 g/mol
• Exact Mass: 700.21
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccn(C)n5)cc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H31F3N4O7/c1-43-18-17-32(42-43)24-5-7-26(8-6-24)36(49)51-29-14-3-23(4-15-29)21-44(22-34(46)47)35(48)25-9-12-28(13-10-25)41-33(45)19-27-11-16-30(50-2)20-31(27)37(38,39)40/h3-18,20H,19,21-22H2,1-2H3,(H,41,45)(H,46,47)
• InChIKey: AKMOUFMREKMFDN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid (CID 71489087) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccn(C)n5)cc4)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-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The InChIKey is AKMOUFMREKMFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N4O7/c1-43-18-17-32(42-43)24-5-7-26(8-6-24)36(49)51-29-14-3-23(4-15-29)21-44(22-34(46)47)35(48)25-9-12-28(13-10-25)41-33(45)19-27-11-16-30(50-2)20-31(27)37(38,39)40/h3-18,20H,19,21-22H2,1-2H3,(H,41,45)(H,46,47).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 700.67 g/mol, XLogP of 6.24, 12 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-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).