
 CHEMBL384848

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.7204    1.1365    3.3906 C   0  0  0  0  0
    3.8047    2.5669    2.8822 C   0  0  0  0  0
    3.2508    2.6877    1.4572 C   0  0  0  0  0
    3.2953    4.0827    0.9773 N   0  0  0  0  0
    2.4273    4.3307   -0.1778 C   0  0  0  0  0
    4.6071    4.5391    0.7029 C   0  0  0  0  0
    5.6045    3.6527    0.4985 N   0  0  0  0  0
    6.8570    4.0967    0.3039 C   0  0  0  0  0
    7.1827    5.4632    0.2865 C   0  0  0  0  0
    6.1440    6.3780    0.4775 C   0  0  0  0  0
    4.8506    5.9106    0.6901 C   0  0  0  0  0
    8.5169    5.8720    0.0961 C   0  0  0  0  0
    9.5381    4.9313   -0.0710 C   0  0  0  0  0
    9.2105    3.5804   -0.0591 C   0  0  0  0  0
    7.8803    3.1804    0.1220 C   0  0  0  0  0
   10.8449    5.4249   -0.2551 N   0  0  0  0  0
   12.0030    4.6968   -0.4630 C   0  0  0  0  0
   12.1140    3.4752   -0.4687 O   0  0  0  0  0
   13.1997    5.5801   -0.7668 C   0  0  0  0  0
   13.3865    5.7550   -2.2735 C   0  0  0  0  0
   12.2676    6.5356   -2.9233 C   0  0  0  0  0
   11.1837    5.8608   -3.5012 C   0  0  0  0  0
   10.1175    6.5707   -4.0561 C   0  0  0  0  0
   10.1193    7.9715   -4.0535 C   0  0  0  0  0
   11.2095    8.6458   -3.4810 C   0  0  0  0  0
   12.2721    7.9348   -2.9170 C   0  0  0  0  0
    8.9775    8.7541   -4.6538 C   0  0  0  0  0
    8.3849    9.5800   -3.7460 F   0  0  0  0  0
    9.3760    9.5542   -5.6811 F   0  0  0  0  0
    7.9790    7.9739   -5.1528 F   0  0  0  0  0
    4.1294    1.0702    4.4037 H   0  0  0  0  0
    4.2931    0.4589    2.7490 H   0  0  0  0  0
    2.6827    0.7900    3.4193 H   0  0  0  0  0
    4.8502    2.8906    2.9286 H   0  0  0  0  0
    3.2432    3.2266    3.5546 H   0  0  0  0  0
    2.2019    2.3637    1.4838 H   0  0  0  0  0
    3.7605    2.0020    0.7674 H   0  0  0  0  0
    1.3998    4.0298    0.0567 H   0  0  0  0  0
    2.7545    3.7599   -1.0553 H   0  0  0  0  0
    2.3869    5.3934   -0.4416 H   0  0  0  0  0
    6.3311    7.4476    0.4841 H   0  0  0  0  0
    4.0429    6.6101    0.8807 H   0  0  0  0  0
    8.7464    6.9355    0.0879 H   0  0  0  0  0
    9.9575    2.8043   -0.1897 H   0  0  0  0  0
    7.6414    2.1184    0.1302 H   0  0  0  0  0
   10.9298    6.4322   -0.3104 H   0  0  0  0  0
   14.0846    5.0973   -0.3343 H   0  0  0  0  0
   13.0953    6.5479   -0.2622 H   0  0  0  0  0
   13.4778    4.7752   -2.7593 H   0  0  0  0  0
   14.3351    6.2733   -2.4621 H   0  0  0  0  0
   11.1525    4.7714   -3.5059 H   0  0  0  0  0
    9.2831    6.0194   -4.4881 H   0  0  0  0  0
   11.2335    9.7350   -3.4756 H   0  0  0  0  0
   13.1050    8.4814   -2.4789 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL384848

>  <PubChem CID>
22018919

>  <Formula>
C23H24F3N3O

>  <Molecular Weight>
415.460000

>  <IUPAC Name>
N-[2-[methyl(propyl)amino]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(C)C1=NC2=C(C=C1)C=C(C=C2)NC(=O)CCC3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CCCN(C)C1=NC2=C(C=C1)C=C(C=C2)NC(=O)CCC3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H24F3N3O/c1-3-14-29(2)21-12-7-17-15-19(10-11-20(17)28-21)27-22(30)13-6-16-4-8-18(9-5-16)23(24,25)26/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,27,30)

>  <InChI Key>
BSJZAUQNVKQFNB-UHFFFAOYSA-N

