
 CHEMBL1224343

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.5012    5.5645   -4.9955 C   0  0  0  0  0
    9.1870    4.8535   -4.8659 C   0  0  0  0  0
    8.5682    4.7276   -3.6134 C   0  0  0  0  0
    7.3709    4.0083   -3.4613 C   0  0  0  0  0
    6.7826    3.4439   -4.6050 C   0  0  0  0  0
    7.3924    3.5630   -5.8545 C   0  0  0  0  0
    8.5959    4.2540   -5.9823 C   0  0  0  0  0
    6.6862    3.8479   -2.1093 C   0  0  0  0  0
    7.6870    3.5316   -0.9883 C   0  0  0  0  0
    5.8876    5.0464   -1.8132 N   0  0  0  0  0
    4.9862    4.8489   -0.6790 C   0  0  0  0  0
    4.0099    5.9938   -0.5427 C   0  0  0  0  0
    2.6464    5.8081   -0.8132 C   0  0  0  0  0
    1.7039    6.8471   -0.6523 C   0  0  0  0  0
    2.1712    8.1120   -0.2260 C   0  0  0  0  0
    3.5363    8.3033    0.0305 C   0  0  0  0  0
    4.4450    7.2544   -0.1293 C   0  0  0  0  0
    1.2224    9.0897   -0.0470 O   0  0  0  0  0
    1.6784   10.4224    0.1411 C   0  0  0  0  0
    0.2750    6.5704   -0.9283 C   0  0  0  0  0
   -0.4736    7.3758   -1.8022 C   0  0  0  0  0
   -1.8244    7.1146   -2.0565 C   0  0  0  0  0
   -2.4655    6.0280   -1.4490 C   0  0  0  0  0
   -1.7250    5.2078   -0.5868 C   0  0  0  0  0
   -0.3766    5.4788   -0.3294 C   0  0  0  0  0
   -3.9208    5.7307   -1.7078 C   0  0  0  0  0
   -4.1034    4.5372   -2.3391 F   0  0  0  0  0
   -4.6533    5.6600   -0.5608 F   0  0  0  0  0
   -4.5403    6.6616   -2.4867 F   0  0  0  0  0
   10.6151    6.3280   -4.2183 H   0  0  0  0  0
   10.5768    6.0715   -5.9634 H   0  0  0  0  0
   11.3238    4.8472   -4.9060 H   0  0  0  0  0
    9.0275    5.1992   -2.7474 H   0  0  0  0  0
    5.8446    2.8985   -4.5288 H   0  0  0  0  0
    6.9313    3.1119   -6.7293 H   0  0  0  0  0
    9.0676    4.3273   -6.9594 H   0  0  0  0  0
    6.0177    2.9801   -2.1910 H   0  0  0  0  0
    8.2915    4.4058   -0.7168 H   0  0  0  0  0
    8.3738    2.7305   -1.2870 H   0  0  0  0  0
    7.1734    3.1947   -0.0806 H   0  0  0  0  0
    5.3268    5.2676   -2.6366 H   0  0  0  0  0
    5.5507    4.7792    0.2585 H   0  0  0  0  0
    4.4279    3.9109   -0.7873 H   0  0  0  0  0
    2.3049    4.8327   -1.1572 H   0  0  0  0  0
    3.9255    9.2559    0.3723 H   0  0  0  0  0
    5.5007    7.4236    0.0758 H   0  0  0  0  0
    0.8020   11.0784    0.1344 H   0  0  0  0  0
    2.3351   10.7388   -0.6769 H   0  0  0  0  0
    2.1703   10.5360    1.1126 H   0  0  0  0  0
   -0.0027    8.2283   -2.2891 H   0  0  0  0  0
   -2.3714    7.7714   -2.7297 H   0  0  0  0  0
   -2.1986    4.3540   -0.1020 H   0  0  0  0  0
    0.1634    4.8337    0.3609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224343

>  <PubChem CID>
10453544

>  <Formula>
C24H24F3NO

>  <Molecular Weight>
399.457000

>  <IUPAC Name>
N-[[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)ethanamine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)C(C)NCC2=CC(=C(C=C2)OC)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C(C)NCC2=CC(=C(C=C2)OC)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H24F3NO/c1-16-5-4-6-20(13-16)17(2)28-15-18-7-12-23(29-3)22(14-18)19-8-10-21(11-9-19)24(25,26)27/h4-14,17,28H,15H2,1-3H3

>  <InChI Key>
DPVDYMFQKDPRNX-UHFFFAOYSA-N

