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

C33H28F3N3O8 — CID 89284729

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

2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284729) has the molecular formula C33H28F3N3O8 and a molecular weight of 651.59 g/mol. Its IUPAC name is 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284729
• Molecular Formula: C33H28F3N3O8
• Molecular Weight: 651.59 g/mol
• Exact Mass: 651.18
• IUPAC Name: 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccnc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C33H28F3N3O8/c1-45-25-12-7-22(27(16-25)33(34,35)36)15-29(40)38-23-8-5-21(6-9-23)31(43)39(19-30(41)42)18-20-3-10-24(11-4-20)47-32(44)28-17-26(46-2)13-14-37-28/h3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42)
• InChIKey: ACEMTKYACZOUMP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.59
LogP ≤ 5	5.24
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-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284729) is 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccnc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is ACEMTKYACZOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O8/c1-45-25-12-7-22(27(16-25)33(34,35)36)15-29(40)38-23-8-5-21(6-9-23)31(43)39(19-30(41)42)18-20-3-10-24(11-4-20)47-32(44)28-17-26(46-2)13-14-37-28/h3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42).

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

2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 651.59 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).