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

C39H37ClF3N3O2 — CID 69416420

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 69416420) has the molecular formula C39H37ClF3N3O2 and a molecular weight of 672.19 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 69416420
• Molecular Formula: C39H37ClF3N3O2
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.25
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NCc2cccnc2)c1)Cc1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C39H37ClF3N3O2/c1-38(32-15-4-2-5-16-32,33-17-6-3-7-18-33)46(28-31-14-9-20-35(37(31)40)39(41,42)43)22-11-23-48-34-19-8-12-29(24-34)25-36(47)45-27-30-13-10-21-44-26-30/h2-10,12-21,24,26H,11,22-23,25,27-28H2,1H3,(H,45,47)
• InChIKey: KQICLHRVJUWEFN-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	8.85
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-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 69416420) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NCc2cccnc2)c1)Cc1cccc(C(F)(F)F)c1Cl.

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

The InChIKey is KQICLHRVJUWEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF3N3O2/c1-38(32-15-4-2-5-16-32,33-17-6-3-7-18-33)46(28-31-14-9-20-35(37(31)40)39(41,42)43)22-11-23-48-34-19-8-12-29(24-34)25-36(47)45-27-30-13-10-21-44-26-30/h2-10,12-21,24,26H,11,22-23,25,27-28H2,1H3,(H,45,47).

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 672.19 g/mol, XLogP of 8.85, 14 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-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 69416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).