
 CHEMBL2336216

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.2758    3.5815   -2.0638 C   0  0  0  0  0
    1.6558    2.2685   -2.3762 C   0  0  0  0  0
    0.8369    2.1691   -3.4325 N   0  0  0  0  0
    0.4643    0.8792   -3.4169 N   0  0  0  0  0
    0.8099    0.2273   -2.2603 C   0  0  0  0  0
    1.8343    1.0059   -1.7339 C   0  0  0  0  0
    2.7933    0.6640   -0.6940 C   0  0  0  0  0
    3.0245    1.4668    0.2070 O   0  0  0  0  0
    3.4526   -0.5806   -0.7722 N   0  0  0  0  0
    3.5966   -1.3380   -2.0278 C   0  0  0  0  0
    4.9848   -1.1516   -2.6279 C   0  0  0  0  0
    6.0623   -1.5030   -1.6090 C   0  0  0  0  0
    5.8670   -0.6948   -0.3251 C   0  0  0  0  0
    4.4538   -0.8842    0.2788 C   0  0  0  0  0
    4.2649   -2.2147    0.9958 C   0  0  0  0  0
    5.1696   -2.6182    1.9816 C   0  0  0  0  0
    5.0832   -3.7593    2.7037 N   0  0  0  0  0
    4.0225   -4.5520    2.4570 C   0  0  0  0  0
    3.0467   -4.2465    1.5280 C   0  0  0  0  0
    3.1685   -3.0621    0.8055 C   0  0  0  0  0
    0.2596   -0.9557   -1.9809 O   0  0  0  0  0
   -0.0046   -1.4141   -0.7103 C   0  0  0  0  0
    0.0744   -0.6191    0.4407 C   0  0  0  0  0
   -0.1246   -1.1708    1.7082 C   0  0  0  0  0
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   -0.6017   -3.6675   -1.7736 C   0  0  0  0  0
    0.2439   -4.7381   -1.7386 F   0  0  0  0  0
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   -0.4204   -3.1016   -2.9986 F   0  0  0  0  0
   -0.1233    0.2907   -4.5971 C   0  0  0  0  0
    3.1742    3.7361   -2.6675 H   0  0  0  0  0
    2.5443    3.6624   -1.0072 H   0  0  0  0  0
    1.5742    4.3968   -2.2773 H   0  0  0  0  0
    2.8689   -1.0435   -2.7815 H   0  0  0  0  0
    3.4222   -2.3979   -1.8236 H   0  0  0  0  0
    5.0912   -1.7809   -3.5186 H   0  0  0  0  0
    5.1093   -0.1101   -2.9489 H   0  0  0  0  0
    6.0275   -2.5764   -1.3872 H   0  0  0  0  0
    7.0503   -1.2942   -2.0333 H   0  0  0  0  0
    6.6575   -0.9493    0.3876 H   0  0  0  0  0
    6.0037    0.3679   -0.5674 H   0  0  0  0  0
    4.3514   -0.1399    1.0797 H   0  0  0  0  0
    6.0246   -2.0022    2.2487 H   0  0  0  0  0
    3.9711   -5.4618    3.0475 H   0  0  0  0  0
    2.2037   -4.9099    1.3721 H   0  0  0  0  0
    2.3896   -2.8066    0.0995 H   0  0  0  0  0
    0.2981    0.4424    0.3887 H   0  0  0  0  0
   -0.0116   -0.5470    2.5925 H   0  0  0  0  0
   -0.6077   -2.9423    2.8274 H   0  0  0  0  0
   -0.9100   -4.3390    0.8099 H   0  0  0  0  0
    0.1487   -0.7679   -4.6391 H   0  0  0  0  0
    0.2891    0.7912   -5.4786 H   0  0  0  0  0
   -1.2054    0.4140   -4.5517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 11 12  1  0  0  0
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 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2336216

>  <PubChem CID>
71561614

>  <Formula>
C23H23F3N4O2

>  <Molecular Weight>
444.458000

>  <IUPAC Name>
[1,3-dimethyl-5-[2-(trifluoromethyl)phenoxy]pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NN(C(=C1C(=O)N2CCCCC2C3=CN=CC=C3)OC4=CC=CC=C4C(F)(F)F)C

>  <Isomeric SMILES>
CC1=NN(C(=C1C(=O)N2CCCCC2C3=CN=CC=C3)OC4=CC=CC=C4C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C23H23F3N4O2/c1-15-20(21(31)30-13-6-5-10-18(30)16-8-7-12-27-14-16)22(29(2)28-15)32-19-11-4-3-9-17(19)23(24,25)26/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3

>  <InChI Key>
DQWNTGMOUIJOAL-UHFFFAOYSA-N

