
 CHEMBL403491

 70 72  0  0  0  0  0  0  0  0999 V2000
    1.3108    0.6055   -4.4255 C   0  0  0  0  0
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    3.3224    1.1850   -4.9544 H   0  0  0  0  0
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   10.2238   -3.3510   -1.9605 H   0  0  0  0  0
   11.1100   -2.0952   -1.0835 H   0  0  0  0  0
   11.6761   -2.6341   -2.6719 H   0  0  0  0  0
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    2.6510    6.9770    0.3062 H   0  0  0  0  0
    3.7375    5.4527   -1.2817 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL403491

>  <PubChem CID>
44455542

>  <Formula>
C28H30F4N4O3S

>  <Molecular Weight>
578.627000

>  <IUPAC Name>
N-[(1R)-1-[1-(4-cyanophenyl)-4-propan-2-ylimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCS(=O)(=O)CCN(C(C)C1=NC(=CN1C2=CC=C(C=C2)C#N)C(C)C)C(=O)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <Isomeric SMILES>
CCS(=O)(=O)CCN([C@H](C)C1=NC(=CN1C2=CC=C(C=C2)C#N)C(C)C)C(=O)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H30F4N4O3S/c1-5-40(38,39)13-12-35(26(37)15-21-8-11-24(29)23(14-21)28(30,31)32)19(4)27-34-25(18(2)3)17-36(27)22-9-6-20(16-33)7-10-22/h6-11,14,17-19H,5,12-13,15H2,1-4H3/t19-/m1/s1

>  <InChI Key>
BIOIJKGVXPTLRF-LJQANCHMSA-N

