
 CHEMBL3669048

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.6537    1.0010   -4.1119 C   0  0  0  0  0
    3.1552    0.2012   -2.9006 C   0  0  0  0  0
    2.8367   -1.2862   -3.2244 C   0  0  0  0  0
    4.1249   -2.1104   -3.3713 C   0  0  0  0  0
    5.0184   -1.9503   -2.1457 C   0  0  0  0  0
    5.3364   -0.4808   -1.8903 C   0  0  0  0  0
    4.1080    0.3123   -1.7779 N   0  0  0  0  0
    3.8920    1.3187   -0.8211 C   0  0  0  0  0
    2.9312    2.0873   -0.8695 O   0  0  0  0  0
    4.7816    1.3991    0.3842 C   0  0  0  0  0
    5.1973    2.6022    0.9437 C   0  0  0  0  0
    5.7653    2.5720    2.2299 C   0  0  0  0  0
    5.9277    1.3579    2.8998 C   0  0  0  0  0
    5.5116    0.2075    2.2465 C   0  0  0  0  0
    4.9353    0.1992    1.0278 N   0  0  0  0  0
    6.5796    1.2828    4.2438 C   0  0  0  0  0
    5.1039    3.8362    0.2650 N   0  0  0  0  0
    5.0868    3.9434   -1.0902 N   0  0  0  0  0
    5.0131    5.2635   -1.2714 C   0  0  0  0  0
    5.0911    5.9177   -0.0418 C   0  0  0  0  0
    5.2197    5.0223    0.9384 N   0  0  0  0  0
    2.1070   -1.4385   -4.4485 O   0  0  0  0  0
    0.7837   -1.0732   -4.3554 C   0  0  0  0  0
    0.2286   -0.6578   -5.5019 N   0  0  0  0  0
   -1.0634   -0.2800   -5.4337 C   0  0  0  0  0
   -1.8082   -0.3161   -4.2771 C   0  0  0  0  0
   -1.1409   -0.7769   -3.1652 C   0  0  0  0  0
    0.1493   -1.1638   -3.1773 N   0  0  0  0  0
   -3.2281    0.1088   -4.2147 C   0  0  0  0  0
   -4.0522   -0.8874   -3.7896 F   0  0  0  0  0
   -3.4260    1.1464   -3.3570 F   0  0  0  0  0
   -3.7266    0.5170   -5.4141 F   0  0  0  0  0
    3.8664    2.0373   -3.8275 H   0  0  0  0  0
    2.9045    1.0247   -4.9090 H   0  0  0  0  0
    4.5741    0.5814   -4.5293 H   0  0  0  0  0
    2.2120    0.6728   -2.5998 H   0  0  0  0  0
    2.2920   -1.7341   -2.3810 H   0  0  0  0  0
    3.8694   -3.1681   -3.5125 H   0  0  0  0  0
    4.6664   -1.8147   -4.2784 H   0  0  0  0  0
    4.5109   -2.3741   -1.2698 H   0  0  0  0  0
    5.9462   -2.5154   -2.2867 H   0  0  0  0  0
    5.9786   -0.3884   -1.0146 H   0  0  0  0  0
    5.9145   -0.0704   -2.7262 H   0  0  0  0  0
    6.1070    3.4927    2.7034 H   0  0  0  0  0
    5.6219   -0.7728    2.7044 H   0  0  0  0  0
    6.0458    0.5786    4.8903 H   0  0  0  0  0
    6.5723    2.2567    4.7441 H   0  0  0  0  0
    7.6183    0.9543    4.1388 H   0  0  0  0  0
    4.9215    5.6724   -2.2678 H   0  0  0  0  0
    5.0740    6.9744    0.1862 H   0  0  0  0  0
   -1.4853    0.0652   -6.3752 H   0  0  0  0  0
   -1.6308   -0.8523   -2.1967 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  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3669048

>  <PubChem CID>
90404962

>  <Formula>
C20H20F3N7O2

>  <Molecular Weight>
447.422000

>  <IUPAC Name>
[5-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=C(C=N2)C)N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=C(C=N2)C)N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H20F3N7O2/c1-12-8-15(30-27-5-6-28-30)17(24-9-12)18(31)29-7-3-4-16(13(29)2)32-19-25-10-14(11-26-19)20(21,22)23/h5-6,8-11,13,16H,3-4,7H2,1-2H3/t13-,16+/m0/s1

>  <InChI Key>
DBJBNLOYFFSGGJ-XJKSGUPXSA-N

