
 CHEMBL2435922

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.8339    0.0530   -0.4355 C   0  0  0  0  0
    2.2787    0.0624    0.0594 C   0  0  0  0  0
    2.7935    1.4708    0.4303 C   0  0  0  0  0
    2.0796    2.0177    1.6627 C   0  0  0  0  0
    0.9365    2.8217    1.5154 C   0  0  0  0  0
    0.2416    3.3209    2.6292 C   0  0  0  0  0
    0.7260    3.0341    3.9173 C   0  0  0  0  0
    1.8700    2.2426    4.0961 C   0  0  0  0  0
    2.5208    1.7228    2.9654 C   0  0  0  0  0
    2.4166    1.9541    5.4754 C   0  0  0  0  0
    2.4620    0.6237    5.7537 F   0  0  0  0  0
    3.6870    2.4179    5.6351 F   0  0  0  0  0
    1.6842    2.5207    6.4752 F   0  0  0  0  0
   -1.0131    4.1467    2.4656 C   0  0  0  0  0
   -2.0908    3.5765    3.0674 F   0  0  0  0  0
   -0.8935    5.3876    3.0094 F   0  0  0  0  0
   -1.3704    4.3407    1.1656 F   0  0  0  0  0
    4.2595    1.3923    0.6026 N   0  0  0  0  0
    4.8804    2.7175    0.6581 C   0  0  0  0  0
    6.3883    2.6271    0.6484 C   0  0  0  0  0
    7.2103    2.7074   -0.5002 C   0  0  0  0  0
    8.5994    2.5929   -0.3050 C   0  0  0  0  0
    9.1132    2.3837    0.9639 C   0  0  0  0  0
    8.3506    2.2840    2.0642 N   0  0  0  0  0
    7.0180    2.3988    1.8792 C   0  0  0  0  0
    6.7098    2.8789   -1.8862 C   0  0  0  0  0
    5.8496    3.9286   -2.2490 C   0  0  0  0  0
    5.3832    4.0707   -3.5627 C   0  0  0  0  0
    5.8093    3.1964   -4.5586 C   0  0  0  0  0
    6.6989    2.1764   -4.2380 C   0  0  0  0  0
    7.1292    2.0200   -2.9206 C   0  0  0  0  0
    7.9824    1.0169   -2.6625 F   0  0  0  0  0
    0.5729   -0.9431   -0.8083 H   0  0  0  0  0
    0.6953    0.7657   -1.2543 H   0  0  0  0  0
    0.1311    0.2988    0.3646 H   0  0  0  0  0
    2.8965   -0.3510   -0.7478 H   0  0  0  0  0
    2.3697   -0.6235    0.9112 H   0  0  0  0  0
    2.5904    2.1353   -0.4221 H   0  0  0  0  0
    0.5687    3.0490    0.5135 H   0  0  0  0  0
    0.2023    3.4309    4.7849 H   0  0  0  0  0
    3.4023    1.0926    3.1003 H   0  0  0  0  0
    4.6575    0.8950   -0.1952 H   0  0  0  0  0
    4.5815    3.2404    1.5757 H   0  0  0  0  0
    4.5159    3.3438   -0.1553 H   0  0  0  0  0
    9.2901    2.6526   -1.1428 H   0  0  0  0  0
   10.1817    2.2815    1.1254 H   0  0  0  0  0
    6.4330    2.2910    2.7910 H   0  0  0  0  0
    5.5400    4.6673   -1.5127 H   0  0  0  0  0
    4.6974    4.8793   -3.8090 H   0  0  0  0  0
    5.4623    3.3178   -5.5809 H   0  0  0  0  0
    7.0660    1.4984   -5.0045 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 18  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 41  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2435922

>  <PubChem CID>
73349425

>  <Formula>
C23H19F7N2

>  <Molecular Weight>
456.408000

>  <IUPAC Name>
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-fluorophenyl)pyridin-3-yl]methyl]propan-1-amine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NCC2=C(C=CN=C2)C3=CC=CC=C3F

>  <Isomeric SMILES>
CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NCC2=C(C=CN=C2)C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C23H19F7N2/c1-2-21(14-9-16(22(25,26)27)11-17(10-14)23(28,29)30)32-13-15-12-31-8-7-18(15)19-5-3-4-6-20(19)24/h3-12,21,32H,2,13H2,1H3

>  <InChI Key>
AOOGKLLTJDFQKG-UHFFFAOYSA-N

