Casopitant metabolite M31

Base Information

• Chemical Name: Casopitant metabolite M31
• CAS No.: 921207-33-2
• Molecular Formula: C28H33F7N4O2
• Molecular Weight: 590.584
• UNII: HC6ASK2UR8
• ChEMBL ID: CHEMBL3542250
• Nikkaji Number: J2.910.260K

Synonyms:Casopitant metabolite M31;UNII-HC6ASK2UR8;HC6ASK2UR8;GSK517142;GSK 517142;921207-33-2;(2R,4S)-4-((2-(Acetylamino)ethyl)amino)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperidinecarboxamide;1-Piperidinecarboxamide, 4-((2-(acetylamino)ethyl)amino)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-, (2R,4S)-;SCHEMBL4897539;CHEMBL3542250;GFVSLDANFPBOML-WSNNEZGNSA-N

Chemical Property of Casopitant metabolite M31

Chemical Property:

• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 590.24917344
• Heavy Atom Count: 41
• Complexity: 865

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NCCNC(=O)C
• Isomeric SMILES: CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NCCNC(=O)C

Technology Process of Casopitant metabolite M31

There total 1 articles about Casopitant metabolite M31 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:

C28H31F7N4O2 (921765-78-8) → GSK517142 (921207-33-2)

Guidance literature:

C₂₈H₃₁F₇N₄O₂; With sodium tetrahydroborate; In ethanol; at 20 ℃; for 0.666667h;

In ethanol;

With water;

upstream raw materials:

C₂₈H₃₁F₇N₄O₂

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