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Home Halogens N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride

CAS No.:
226226-39-7
Catalog Number:
AG00C4IA
Molecular Formula:
C21H21ClF3N3O2
Molecular Weight:
439.8585
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
100%
1 week
United States
$373
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Product Description
Catalog Number:
AG00C4IA
Chemical Name:
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride
CAS Number:
226226-39-7
Molecular Formula:
C21H21ClF3N3O2
Molecular Weight:
439.8585
MDL Number:
MFCD16618399
IUPAC Name:
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
InChI:
InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m1/s1
InChI Key:
BAOQJSULMWXFRK-GOSISDBHSA-N
SMILES:
O=C(N[C@@H]1CCN(C1)Cc1ccc(cc1)Cl)CNC(=O)c1cccc(c1)C(F)(F)F
Properties
Complexity:
597  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
439.127g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
439.863g/mol
Monoisotopic Mass:
439.127g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
61.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Literature
Title Journal
Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study. PloS one 20120101
Synthesis and biological evaluation of 3-aminopyrrolidine derivatives as CC chemokine receptor 2 antagonists. Bioorganic & medicinal chemistry letters 20100401
Elucidation of binding sites of dual antagonists in the human chemokine receptors CCR2 and CCR5. Molecular pharmacology 20090601
Potent antagonists of the CCR2b receptor. Part 3: SAR of the (R)-3-aminopyrrolidine series. Bioorganic & medicinal chemistry letters 20080315
Properties