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

C37H40ClF3N2O3 — CID 10009845

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 10009845) has the molecular formula C37H40ClF3N2O3 and a molecular weight of 653.19 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
• PubChem CID: 10009845
• Molecular Formula: C37H40ClF3N2O3
• Molecular Weight: 653.19 g/mol
• Exact Mass: 652.27
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
• SMILES: COCC(C)NC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C37H40ClF3N2O3/c1-27(26-45-2)42-35(44)23-28-12-9-18-32(22-28)46-21-11-20-43(24-31-17-10-19-34(36(31)38)37(39,40)41)25-33(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,12-19,22,27,33H,11,20-21,23-26H2,1-2H3,(H,42,44)
• InChIKey: QAERNMYXUAECKG-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.19
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide (CID 10009845) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is QAERNMYXUAECKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N2O3/c1-27(26-45-2)42-35(44)23-28-12-9-18-32(22-28)46-21-11-20-43(24-31-17-10-19-34(36(31)38)37(39,40)41)25-33(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,12-19,22,27,33H,11,20-21,23-26H2,1-2H3,(H,42,44).

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 653.19 g/mol, XLogP of 8.16, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 10009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).