2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid

C32H34BF3N2O7 — CID 123612124

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid (PubChem CID 123612124) has the molecular formula C32H34BF3N2O7 and a molecular weight of 626.44 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid
• PubChem CID: 123612124
• Molecular Formula: C32H34BF3N2O7
• Molecular Weight: 626.44 g/mol
• Exact Mass: 626.24
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H34BF3N2O7/c1-30(2)31(3,4)45-33(44-30)23-11-6-20(7-12-23)18-38(19-28(40)41)29(42)21-8-13-24(14-9-21)37-27(39)16-22-10-15-25(43-5)17-26(22)32(34,35)36/h6-15,17H,16,18-19H2,1-5H3,(H,37,39)(H,40,41)
• InChIKey: PJHFXNHMAYFVHI-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid (CID 123612124) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid?

The InChIKey is PJHFXNHMAYFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BF3N2O7/c1-30(2)31(3,4)45-33(44-30)23-11-6-20(7-12-23)18-38(19-28(40)41)29(42)21-8-13-24(14-9-21)37-27(39)16-22-10-15-25(43-5)17-26(22)32(34,35)36/h6-15,17H,16,18-19H2,1-5H3,(H,37,39)(H,40,41).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 626.44 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 123612124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).