2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

C38H37ClF3N3O3 — CID 69418809

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide (PubChem CID 69418809) has the molecular formula C38H37ClF3N3O3 and a molecular weight of 676.18 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• PubChem CID: 69418809
• Molecular Formula: C38H37ClF3N3O3
• Molecular Weight: 676.18 g/mol
• Exact Mass: 675.25
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• SMILES: Cc1cc(CNC(=O)Cc2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)C(C)(c3ccccc3)c3ccccc3)c2)on1
• InChI: InChI=1S/C38H37ClF3N3O3/c1-27-22-33(48-44-27)25-43-35(46)24-28-12-9-18-32(23-28)47-21-11-20-45(26-29-13-10-19-34(36(29)39)38(40,41)42)37(2,30-14-5-3-6-15-30)31-16-7-4-8-17-31/h3-10,12-19,22-23H,11,20-21,24-26H2,1-2H3,(H,43,46)
• InChIKey: UAFUYJQKBBHGJQ-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.18
LogP ≤ 5	8.75
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-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide (CID 69418809) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide is Cc1cc(CNC(=O)Cc2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)C(C)(c3ccccc3)c3ccccc3)c2)on1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide?

The InChIKey is UAFUYJQKBBHGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClF3N3O3/c1-27-22-33(48-44-27)25-43-35(46)24-28-12-9-18-32(23-28)47-21-11-20-45(26-29-13-10-19-34(36(29)39)38(40,41)42)37(2,30-14-5-3-6-15-30)31-16-7-4-8-17-31/h3-10,12-19,22-23H,11,20-21,24-26H2,1-2H3,(H,43,46).

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide has a molecular weight of 676.18 g/mol, XLogP of 8.75, 14 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-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide is sourced from PubChem (CID 69418809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).