2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C34H28F5N3O7 — CID 123522983

About 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 123522983) has the molecular formula C34H28F5N3O7 and a molecular weight of 685.60 g/mol. Its IUPAC name is 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 123522983
• Molecular Formula: C34H28F5N3O7
• Molecular Weight: 685.60 g/mol
• Exact Mass: 685.18
• IUPAC Name: 2-[[4-[6-(1,1-difluoroethyl)pyridine-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(C(C)(F)F)nc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H28F5N3O7/c1-33(35,36)28-14-8-23(17-40-28)32(47)49-25-11-3-20(4-12-25)18-42(19-30(44)45)31(46)21-5-9-24(10-6-21)41-29(43)15-22-7-13-26(48-2)16-27(22)34(37,38)39/h3-14,16-17H,15,18-19H2,1-2H3,(H,41,43)(H,44,45)
• InChIKey: OZSFRUCZLIDDKS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.60
LogP ≤ 5	6.35
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-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 123522983) is 2-[[4-[6-(1,1-difluoroethyl)pyridine-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-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[6-(1,1-difluoroethyl)pyridine-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(C(C)(F)F)nc4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is OZSFRUCZLIDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N3O7/c1-33(35,36)28-14-8-23(17-40-28)32(47)49-25-11-3-20(4-12-25)18-42(19-30(44)45)31(46)21-5-9-24(10-6-21)41-29(43)15-22-7-13-26(48-2)16-27(22)34(37,38)39/h3-14,16-17H,15,18-19H2,1-2H3,(H,41,43)(H,44,45).

What are the key properties of 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 685.60 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 123522983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).