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

C36H29F3N4O7 — CID 89285164

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285164) has the molecular formula C36H29F3N4O7 and a molecular weight of 686.64 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89285164
• Molecular Formula: C36H29F3N4O7
• Molecular Weight: 686.64 g/mol
• Exact Mass: 686.20
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccc(-n5cccn5)c4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H29F3N4O7/c1-49-30-15-10-25(31(20-30)36(37,38)39)19-32(44)41-27-11-8-24(9-12-27)34(47)42(22-33(45)46)21-23-6-13-29(14-7-23)50-35(48)26-4-2-5-28(18-26)43-17-3-16-40-43/h2-18,20H,19,21-22H2,1H3,(H,41,44)(H,45,46)
• InChIKey: GTIQFVYQGOFPHN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	6.03
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-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 89285164) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccc(-n5cccn5)c4)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-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is GTIQFVYQGOFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N4O7/c1-49-30-15-10-25(31(20-30)36(37,38)39)19-32(44)41-27-11-8-24(9-12-27)34(47)42(22-33(45)46)21-23-6-13-29(14-7-23)50-35(48)26-4-2-5-28(18-26)43-17-3-16-40-43/h2-18,20H,19,21-22H2,1H3,(H,41,44)(H,45,46).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 686.64 g/mol, XLogP of 6.03, 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-(3-pyrazol-1-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).