
 SMR000103840

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6297    0.0300    0.1918 C   0  0  0  0  0
    0.6565    1.1856    1.0204 O   0  0  0  0  0
    1.5660    2.1544    0.7005 C   0  0  0  0  0
    2.4963    2.0995   -0.3364 C   0  0  0  0  0
    3.3634    3.1761   -0.5607 C   0  0  0  0  0
    3.3046    4.3201    0.2455 C   0  0  0  0  0
    2.3910    4.3602    1.3040 C   0  0  0  0  0
    1.5252    3.2839    1.5211 C   0  0  0  0  0
    4.2306    5.4535   -0.0541 C   0  0  0  0  0
    5.3837    5.2064   -0.6120 N   0  0  0  0  0
    6.1889    6.2770   -0.8743 C   0  0  0  0  0
    7.4388    6.3642   -1.4406 C   0  0  0  0  0
    7.7525    7.7448   -1.4861 C   0  0  0  0  0
    6.7712    8.4683   -0.9194 N   0  0  0  0  0
    5.8128    7.5852   -0.5689 N   0  0  0  0  0
    4.5788    7.8492    0.0084 C   0  0  0  0  0
    3.7418    6.8310    0.2819 C   0  0  0  0  0
    4.2641    9.2723    0.2667 C   0  0  0  0  0
    3.0148    9.4153    0.7936 F   0  0  0  0  0
    5.1090    9.8444    1.1596 F   0  0  0  0  0
    4.2782   10.0296   -0.8591 F   0  0  0  0  0
    9.0170    8.3328   -1.9839 C   0  0  0  0  0
   10.0491    7.6592   -1.9531 O   0  0  0  0  0
    9.0252    9.6562   -2.4739 N   0  0  0  0  0
   10.2918   10.3759   -2.3724 C   0  0  0  0  0
   10.4389   11.4938   -3.3992 C   0  0  0  0  0
    9.2190   12.4051   -3.4074 C   0  0  0  0  0
    7.9666   11.5791   -3.6585 C   0  0  0  0  0
    7.8155   10.4705   -2.6204 C   0  0  0  0  0
   -0.1680   -0.6241    0.5568 H   0  0  0  0  0
    1.5723   -0.5230    0.2589 H   0  0  0  0  0
    0.3965    0.2914   -0.8457 H   0  0  0  0  0
    2.5770    1.2370   -0.9899 H   0  0  0  0  0
    4.0820    3.1162   -1.3764 H   0  0  0  0  0
    2.3418    5.2020    1.9875 H   0  0  0  0  0
    0.8126    3.3231    2.3426 H   0  0  0  0  0
    8.0475    5.5419   -1.7881 H   0  0  0  0  0
    2.7537    6.9874    0.6941 H   0  0  0  0  0
   11.1372    9.6864   -2.4682 H   0  0  0  0  0
   10.3351   10.7932   -1.3584 H   0  0  0  0  0
   11.3397   12.0787   -3.1830 H   0  0  0  0  0
   10.5693   11.0562   -4.3965 H   0  0  0  0  0
    9.1346   12.9291   -2.4476 H   0  0  0  0  0
    9.3263   13.1678   -4.1864 H   0  0  0  0  0
    7.0803   12.2232   -3.6438 H   0  0  0  0  0
    8.0234   11.1334   -4.6601 H   0  0  0  0  0
    7.5846   10.9045   -1.6407 H   0  0  0  0  0
    6.9790    9.8392   -2.9354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 38  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000103840

>  <PubChem CID>
1244790

>  <Formula>
C20H19F3N4O2

>  <Molecular Weight>
404.393000

>  <IUPAC Name>
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)N4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)15-11-17(20(21,22)23)27-18(24-15)12-16(25-27)19(28)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3

>  <InChI Key>
CFLAIXWXKXQQEB-UHFFFAOYSA-N

