2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid

C38H30F3N3O7 — CID 89284850

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284850) has the molecular formula C38H30F3N3O7 and a molecular weight of 697.67 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284850
• Molecular Formula: C38H30F3N3O7
• Molecular Weight: 697.67 g/mol
• Exact Mass: 697.20
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccccc5)cn4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H30F3N3O7/c1-50-31-17-11-27(32(20-31)38(39,40)41)19-34(45)43-29-13-9-26(10-14-29)36(48)44(23-35(46)47)22-24-7-15-30(16-8-24)51-37(49)33-18-12-28(21-42-33)25-5-3-2-4-6-25/h2-18,20-21H,19,22-23H2,1H3,(H,43,45)(H,46,47)
• InChIKey: MWLIHDMGFWFZMV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid (CID 89284850) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccccc5)cn4)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-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is MWLIHDMGFWFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N3O7/c1-50-31-17-11-27(32(20-31)38(39,40)41)19-34(45)43-29-13-9-26(10-14-29)36(48)44(23-35(46)47)22-24-7-15-30(16-8-24)51-37(49)33-18-12-28(21-42-33)25-5-3-2-4-6-25/h2-18,20-21H,19,22-23H2,1H3,(H,43,45)(H,46,47).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 697.67 g/mol, XLogP of 6.90, 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]benzoyl]-[[4-(5-phenylpyridine-2-carbonyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).