
 CHEMBL569863

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.6549    1.5055   -1.9446 C   0  0  0  0  0
    2.5725    2.0203   -0.8252 C   0  0  0  0  0
    1.9066    1.8281    0.5272 C   0  0  0  0  0
    1.5766    0.5556    1.0173 C   0  0  0  0  0
    0.9082    0.4142    2.2356 C   0  0  0  0  0
    0.5710    1.5413    2.9834 C   0  0  0  0  0
    0.9103    2.8100    2.5206 C   0  0  0  0  0
    1.5752    2.9525    1.3012 C   0  0  0  0  0
    3.8747    1.3469   -0.9681 N   0  0  0  0  0
    4.9017    1.7654    0.0062 C   0  0  0  0  0
    6.1485    0.9041   -0.2307 C   0  0  0  0  0
    5.2467    3.2334   -0.1157 C   0  0  0  0  0
    5.2088    3.8807   -1.2856 N   0  0  0  0  0
    5.5189    5.1808   -0.9929 N   0  0  0  0  0
    5.7880    5.3390    0.3701 C   0  0  0  0  0
    5.6353    4.0880    0.9337 C   0  0  0  0  0
    6.0838    6.5284    0.9089 O   0  0  0  0  0
    6.5014    6.5274    2.2702 C   0  0  0  0  0
    5.5281    6.1487   -2.0511 C   0  0  0  0  0
    5.9369    7.4729   -1.8535 C   0  0  0  0  0
    5.9412    8.3835   -2.9183 C   0  0  0  0  0
    5.5364    7.9933   -4.2007 C   0  0  0  0  0
    5.1201    6.6703   -4.3984 C   0  0  0  0  0
    5.1186    5.7573   -3.3382 C   0  0  0  0  0
    5.5493    8.9646   -5.3558 C   0  0  0  0  0
    6.3460    8.5472   -6.3785 F   0  0  0  0  0
    4.3134    9.1501   -5.8961 F   0  0  0  0  0
    5.9982   10.2064   -5.0188 F   0  0  0  0  0
    2.0739    1.7376   -2.9301 H   0  0  0  0  0
    0.6659    1.9751   -1.8861 H   0  0  0  0  0
    1.5091    0.4203   -1.8930 H   0  0  0  0  0
    2.6921    3.0944   -1.0080 H   0  0  0  0  0
    1.8329   -0.3320    0.4428 H   0  0  0  0  0
    0.6438   -0.5760    2.5964 H   0  0  0  0  0
    0.0409    1.4302    3.9259 H   0  0  0  0  0
    0.6485    3.6900    3.1016 H   0  0  0  0  0
    1.8224    3.9522    0.9492 H   0  0  0  0  0
    4.2428    1.6068   -1.8861 H   0  0  0  0  0
    4.5552    1.5585    1.0262 H   0  0  0  0  0
    6.5555    1.0472   -1.2392 H   0  0  0  0  0
    5.9205   -0.1602   -0.1052 H   0  0  0  0  0
    6.9415    1.1610    0.4804 H   0  0  0  0  0
    5.7501    3.8208    1.9730 H   0  0  0  0  0
    6.5530    7.5672    2.6051 H   0  0  0  0  0
    7.4996    6.0882    2.3583 H   0  0  0  0  0
    5.7888    6.0045    2.9154 H   0  0  0  0  0
    6.2759    7.8409   -0.8918 H   0  0  0  0  0
    6.2719    9.4061   -2.7348 H   0  0  0  0  0
    4.7966    6.3395   -5.3848 H   0  0  0  0  0
    4.7892    4.7382   -3.5343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 32  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 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL569863

>  <PubChem CID>
44542630

>  <Formula>
C21H22F3N3O

>  <Molecular Weight>
389.422000

>  <IUPAC Name>
(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(C)C2=NN(C(=C2)OC)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)N[C@H](C)C2=NN(C(=C2)OC)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F3N3O/c1-14(16-7-5-4-6-8-16)25-15(2)19-13-20(28-3)27(26-19)18-11-9-17(10-12-18)21(22,23)24/h4-15,25H,1-3H3/t14-,15-/m1/s1

>  <InChI Key>
DCKITMWASKRPTH-HUUCEWRRSA-N

