(2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide

Base Information

• Chemical Name: (2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide
• CAS No.: 1153574-60-7
• Molecular Formula: C₂₃H₂₄F₇N₃O
• Molecular Weight: 491.452
• DSSTox Substance ID: DTXSID101107074
• ChEMBL ID: CHEMBL1187084

Synonyms:CHEMBL489924;CHEMBL1187084;DTXSID101107074;BDBM50413889;(2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide;1153574-60-7

Chemical Property of (2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 491.18075953
• Heavy Atom Count: 34
• Complexity: 679

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)F)C2CNCCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• Isomeric SMILES: CC1=C(C=CC(=C1)F)[C@@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Technology Process of (2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide

There total 2 articles about (2R)-N-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 65.0%

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine (334477-60-0) + bis(trichloromethyl) carbonate (32315-10-9) + C18H21FN2 → [3H]-Vestipitant (334476-46-9) + (R)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide (1153574-60-7)

Guidance literature:

bis(trichloromethyl) carbonate; C₁₈H₂₁FN₂; With triethylamine; In dichloromethane; at 0 ℃; for 3h; Inert atmosphere;

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine; With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 75 ℃;

DOI:10.1021/acs.orglett.6b01190

Reference yield:

2-(R)-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxylic acid [1-(R)-(3,5-bis-trifluoromethylphenyl)ethyl]methylamide (1153574-58-3) → (R)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide (1153574-60-7)

Guidance literature:

With borane-THF; In tetrahydrofuran; for 3h; Inert atmosphere; Reflux;

DOI:10.1021/jm900023b

upstream raw materials:

2-(R)-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxylic acid [1-(R)-(3,5-bis-trifluoromethylphenyl)ethyl]methylamide

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine

bis(trichloromethyl) carbonate

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