2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C33H28F3N3O8 — CID 89284724

About 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284724) has the molecular formula C33H28F3N3O8 and a molecular weight of 651.59 g/mol. Its IUPAC name is 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284724
• Molecular Formula: C33H28F3N3O8
• Molecular Weight: 651.59 g/mol
• Exact Mass: 651.18
• IUPAC Name: 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC)nc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H28F3N3O8/c1-45-26-13-7-22(27(16-26)33(34,35)36)15-28(40)38-24-9-5-21(6-10-24)31(43)39(19-30(41)42)18-20-3-11-25(12-4-20)47-32(44)23-8-14-29(46-2)37-17-23/h3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42)
• InChIKey: QNGHPFSCFFONPO-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-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284724) is 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC)nc4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

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

What are the key properties of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(6-methoxypyridine-3-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-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).