
 CHEMBL3357998

 58 61  0  0  0  0  0  0  0  0999 V2000
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    0.6525   -2.4495   -1.2244 H   0  0  0  0  0
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    0.3454   -1.9557    2.4320 H   0  0  0  0  0
    1.8386   -0.0693    1.8666 H   0  0  0  0  0
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    4.9341    2.5423    1.4997 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3357998

>  <PubChem CID>
118722574

>  <Formula>
C21H23F3N6O4S

>  <Molecular Weight>
512.508000

>  <IUPAC Name>
2-[(3R)-3-methyl-4-[5-[[4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=CC=C(C=C3)CS(=O)(=O)C)C4=NN=C(O4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=CC=C(C=C3)CS(=O)(=O)C)C4=NN=C(O4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H23F3N6O4S/c1-14-11-29(20-28-27-18(34-20)21(22,23)24)7-8-30(14)19-25-9-17(10-26-19)33-12-15-3-5-16(6-4-15)13-35(2,31)32/h3-6,9-10,14H,7-8,11-13H2,1-2H3/t14-/m1/s1

>  <InChI Key>
IDFYVOMBWZBNGK-CQSZACIVSA-N

