2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid

C38H39ClF3NO5 — CID 162595396

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid (PubChem CID 162595396) has the molecular formula C38H39ClF3NO5 and a molecular weight of 682.18 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid
• PubChem CID: 162595396
• Molecular Formula: C38H39ClF3NO5
• Molecular Weight: 682.18 g/mol
• Exact Mass: 681.25
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid
• SMILES: CCOC(=O)C(C)(c1ccccc1)C(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C38H39ClF3NO5/c1-3-47-36(46)37(2,30-17-8-5-9-18-30)33(28-14-6-4-7-15-28)26-43(25-29-16-11-20-32(35(29)39)38(40,41)42)21-12-22-48-31-19-10-13-27(23-31)24-34(44)45/h4-11,13-20,23,33H,3,12,21-22,24-26H2,1-2H3,(H,44,45)
• InChIKey: AUJOPWQUWPUGHF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.18
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
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-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid (CID 162595396) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid is CCOC(=O)C(C)(c1ccccc1)C(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid?

The InChIKey is AUJOPWQUWPUGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClF3NO5/c1-3-47-36(46)37(2,30-17-8-5-9-18-30)33(28-14-6-4-7-15-28)26-43(25-29-16-11-20-32(35(29)39)38(40,41)42)21-12-22-48-31-19-10-13-27(23-31)24-34(44)45/h4-11,13-20,23,33H,3,12,21-22,24-26H2,1-2H3,(H,44,45).

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid has a molecular weight of 682.18 g/mol, XLogP of 8.56, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(4-ethoxy-3-methyl-4-oxo-2,3-diphenylbutyl)amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 162595396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).