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

C33H25F6N3O7 — CID 89284941

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284941) has the molecular formula C33H25F6N3O7 and a molecular weight of 689.57 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284941
• Molecular Formula: C33H25F6N3O7
• Molecular Weight: 689.57 g/mol
• Exact Mass: 689.16
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccncc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H25F6N3O7/c1-48-24-11-6-21(26(15-24)32(34,35)36)14-28(43)41-22-7-4-20(5-8-22)30(46)42(18-29(44)45)17-19-2-9-23(10-3-19)49-31(47)25-12-13-40-16-27(25)33(37,38)39/h2-13,15-16H,14,17-18H2,1H3,(H,41,43)(H,44,45)
• InChIKey: CSHDDFVFIINTHR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.57
LogP ≤ 5	6.26
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-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid (CID 89284941) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccncc4C(F)(F)F)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-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid?

The InChIKey is CSHDDFVFIINTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N3O7/c1-48-24-11-6-21(26(15-24)32(34,35)36)14-28(43)41-22-7-4-20(5-8-22)30(46)42(18-29(44)45)17-19-2-9-23(10-3-19)49-31(47)25-12-13-40-16-27(25)33(37,38)39/h2-13,15-16H,14,17-18H2,1H3,(H,41,43)(H,44,45).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 689.57 g/mol, XLogP of 6.26, 11 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-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).