2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C39H43ClF3N3O3 — CID 10439930

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 10439930) has the molecular formula C39H43ClF3N3O3 and a molecular weight of 694.24 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 10439930
• Molecular Formula: C39H43ClF3N3O3
• Molecular Weight: 694.24 g/mol
• Exact Mass: 693.29
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCCN1CCOCC1
• InChI: InChI=1S/C39H43ClF3N3O3/c40-38-33(15-8-17-36(38)39(41,42)43)28-46(29-35(31-11-3-1-4-12-31)32-13-5-2-6-14-32)19-9-23-49-34-16-7-10-30(26-34)27-37(47)44-18-20-45-21-24-48-25-22-45/h1-8,10-17,26,35H,9,18-25,27-29H2,(H,44,47)
• InChIKey: UGJJIIIGYODIIQ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.24
LogP ≤ 5	7.45
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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 10439930) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide is O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCCN1CCOCC1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is UGJJIIIGYODIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClF3N3O3/c40-38-33(15-8-17-36(38)39(41,42)43)28-46(29-35(31-11-3-1-4-12-31)32-13-5-2-6-14-32)19-9-23-49-34-16-7-10-30(26-34)27-37(47)44-18-20-45-21-24-48-25-22-45/h1-8,10-17,26,35H,9,18-25,27-29H2,(H,44,47).

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 694.24 g/mol, XLogP of 7.45, 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-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 10439930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).