2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid

C39H36ClF3N2O4S — CID 69419229

About 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 69419229) has the molecular formula C39H36ClF3N2O4S and a molecular weight of 721.24 g/mol. Its IUPAC name is 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid
• PubChem CID: 69419229
• Molecular Formula: C39H36ClF3N2O4S
• Molecular Weight: 721.24 g/mol
• Exact Mass: 720.20
• IUPAC Name: 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid
• SMILES: CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NC(C(=O)O)c2cccs2)c1)Cc1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C39H36ClF3N2O4S/c1-38(29-14-4-2-5-15-29,30-16-6-3-7-17-30)45(26-28-13-9-19-32(35(28)40)39(41,42)43)21-11-22-49-31-18-8-12-27(24-31)25-34(46)44-36(37(47)48)33-20-10-23-50-33/h2-10,12-20,23-24,36H,11,21-22,25-26H2,1H3,(H,44,46)(H,47,48)
• InChIKey: XHQIUOHTOOWFQA-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.24
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid?

The IUPAC name of 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid (CID 69419229) is 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid.

What is the SMILES notation for 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid?

The canonical SMILES for 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NC(C(=O)O)c2cccs2)c1)Cc1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid?

The InChIKey is XHQIUOHTOOWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF3N2O4S/c1-38(29-14-4-2-5-15-29,30-16-6-3-7-17-30)45(26-28-13-9-19-32(35(28)40)39(41,42)43)21-11-22-49-31-18-8-12-27(24-31)25-34(46)44-36(37(47)48)33-20-10-23-50-33/h2-10,12-20,23-24,36H,11,21-22,25-26H2,1H3,(H,44,46)(H,47,48).

What are the key properties of 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid?

2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 721.24 g/mol, XLogP of 9.14, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]acetyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 69419229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).