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

C36H41ClF3N3O3 — CID 90740093

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 90740093) has the molecular formula C36H41ClF3N3O3 and a molecular weight of 656.19 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
• PubChem CID: 90740093
• Molecular Formula: C36H41ClF3N3O3
• Molecular Weight: 656.19 g/mol
• Exact Mass: 655.28
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
• SMILES: CC(C)N(C(=O)Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)no1)C(C)C
• InChI: InChI=1S/C36H41ClF3N3O3/c1-25(2)43(26(3)4)34(44)22-30-21-33(41-46-30)45-20-12-19-42(23-29-17-11-18-32(35(29)37)36(38,39)40)24-31(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-11,13-18,21,25-26,31H,12,19-20,22-24H2,1-4H3
• InChIKey: FTQAJKIHIOJTDR-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.19
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
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]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide (CID 90740093) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)no1)C(C)C.

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

The InChIKey is FTQAJKIHIOJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClF3N3O3/c1-25(2)43(26(3)4)34(44)22-30-21-33(41-46-30)45-20-12-19-42(23-29-17-11-18-32(35(29)37)36(38,39)40)24-31(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-11,13-18,21,25-26,31H,12,19-20,22-24H2,1-4H3.

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 656.19 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 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]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 90740093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).