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

C32H26F3N3O7 — CID 89285158

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 89285158) has the molecular formula C32H26F3N3O7 and a molecular weight of 621.57 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
• PubChem CID: 89285158
• Molecular Formula: C32H26F3N3O7
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.17
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H26F3N3O7/c1-44-26-13-8-22(27(16-26)32(33,34)35)15-28(39)37-24-9-6-21(7-10-24)30(42)38(19-29(40)41)18-20-4-11-25(12-5-20)45-31(43)23-3-2-14-36-17-23/h2-14,16-17H,15,18-19H2,1H3,(H,37,39)(H,40,41)
• InChIKey: PPBFPYCQDKXEQX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	5.24
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-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid (CID 89285158) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)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-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

The InChIKey is PPBFPYCQDKXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O7/c1-44-26-13-8-22(27(16-26)32(33,34)35)15-28(39)37-24-9-6-21(7-10-24)30(42)38(19-29(40)41)18-20-4-11-25(12-5-20)45-31(43)23-3-2-14-36-17-23/h2-14,16-17H,15,18-19H2,1H3,(H,37,39)(H,40,41).

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 621.57 g/mol, XLogP of 5.24, 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-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).