
 CHEMBL3701902

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.3508   -2.9505    3.2965 C   0  0  0  0  0
   -2.2661   -1.7856    3.6105 C   0  0  0  0  0
   -2.6994   -1.3123    2.2924 N   0  0  0  0  0
   -1.5639   -1.5192    1.3803 C   0  0  0  0  0
   -0.5635   -2.4290    2.1023 C   0  0  0  0  0
    0.0214   -3.5432    1.2278 C   0  0  0  0  0
    0.9021   -2.9746    0.1121 C   0  0  0  0  0
    1.4651   -4.0316   -0.8036 C   0  0  0  0  0
    0.7324   -4.4808   -1.9060 C   0  0  0  0  0
    1.2896   -5.3957   -2.8086 C   0  0  0  0  0
    2.5990   -5.8616   -2.6570 C   0  0  0  0  0
    3.2849   -5.4814   -1.4949 C   0  0  0  0  0
    2.7344   -4.5707   -0.5842 C   0  0  0  0  0
    3.2078   -6.7618   -3.5360 N   0  0  0  0  0
    2.9074   -6.7350   -4.9943 C   0  0  0  0  0
    3.7149   -5.6105   -5.6518 C   0  0  0  0  0
    3.1276   -4.3407   -5.8054 C   0  0  0  0  0
    3.8284   -3.2900   -6.4051 C   0  0  0  0  0
    5.1289   -3.4936   -6.8544 C   0  0  0  0  0
    5.7377   -4.7352   -6.6956 C   0  0  0  0  0
    5.0395   -5.7854   -6.0878 C   0  0  0  0  0
    5.9878   -2.2074   -7.6051 Cl  0  0  0  0  0
    3.1166   -8.1289   -5.6600 C   0  0  0  0  0
    2.9431   -8.0709   -7.0033 F   0  0  0  0  0
    4.3541   -8.6307   -5.4297 F   0  0  0  0  0
    2.2237   -9.0354   -5.1919 F   0  0  0  0  0
   -0.7016   -3.2035    4.1393 H   0  0  0  0  0
   -1.9354   -3.8387    3.0303 H   0  0  0  0  0
   -1.7246   -0.9853    4.1287 H   0  0  0  0  0
   -3.1171   -2.0800    4.2329 H   0  0  0  0  0
   -3.4708   -1.9041    1.9792 H   0  0  0  0  0
   -1.9251   -1.9546    0.4427 H   0  0  0  0  0
   -1.1004   -0.5562    1.1404 H   0  0  0  0  0
    0.2583   -1.8068    2.4853 H   0  0  0  0  0
   -0.7902   -4.1465    0.7993 H   0  0  0  0  0
    0.6153   -4.2215    1.8534 H   0  0  0  0  0
    1.7281   -2.4013    0.5499 H   0  0  0  0  0
    0.3368   -2.2588   -0.4962 H   0  0  0  0  0
   -0.2762   -4.1140   -2.0799 H   0  0  0  0  0
    0.6643   -5.7275   -3.6301 H   0  0  0  0  0
    4.2788   -5.8730   -1.2947 H   0  0  0  0  0
    3.3157   -4.2744    0.2845 H   0  0  0  0  0
    4.2085   -6.8458   -3.3666 H   0  0  0  0  0
    1.8458   -6.5245   -5.1647 H   0  0  0  0  0
    2.1154   -4.1542   -5.4538 H   0  0  0  0  0
    3.3536   -2.3180   -6.5149 H   0  0  0  0  0
    6.7565   -4.8944   -7.0412 H   0  0  0  0  0
    5.5551   -6.7372   -5.9727 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701902

>  <PubChem CID>
68325464

>  <Formula>
C20H22ClF3N2

>  <Molecular Weight>
382.855000

>  <IUPAC Name>
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-4-(2-pyrrolidin-3-ylethyl)aniline

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCC1CCC2=CC=C(C=C2)NC(C3=CC=C(C=C3)Cl)C(F)(F)F

>  <Isomeric SMILES>
C1CNCC1CCC2=CC=C(C=C2)NC(C3=CC=C(C=C3)Cl)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H22ClF3N2/c21-17-7-5-16(6-8-17)19(20(22,23)24)26-18-9-3-14(4-10-18)1-2-15-11-12-25-13-15/h3-10,15,19,25-26H,1-2,11-13H2

>  <InChI Key>
CFMRPOMTQYDAMK-UHFFFAOYSA-N

