
 CHEMBL3596478

 65 68  0  0  0  0  0  0  0  0999 V2000
    9.9921   14.3655   -3.8692 C   0  0  0  0  0
    9.6226   13.6149   -2.6678 N   0  0  0  0  0
    9.3928   14.4306   -1.4760 C   0  0  0  0  0
    8.8789   12.4389   -2.8376 C   0  0  0  0  0
    8.0235   11.9353   -1.8473 C   0  0  0  0  0
    7.2733   10.7590   -2.0262 C   0  0  0  0  0
    7.3593    9.9995   -3.1996 C   0  0  0  0  0
    8.2409   10.4733   -4.1790 C   0  0  0  0  0
    8.9773   11.6594   -4.0003 C   0  0  0  0  0
    6.5606    8.7642   -3.3903 C   0  0  0  0  0
    6.2673    7.9024   -2.3153 C   0  0  0  0  0
    5.4962    6.7376   -2.4744 C   0  0  0  0  0
    5.0186    6.4112   -3.7499 C   0  0  0  0  0
    5.2990    7.2334   -4.8489 C   0  0  0  0  0
    6.0592    8.4020   -4.6540 C   0  0  0  0  0
    4.8262    6.8775   -6.2370 C   0  0  0  0  0
    4.1875    7.9096   -6.8566 F   0  0  0  0  0
    5.8582    6.5354   -7.0593 F   0  0  0  0  0
    3.9595    5.8278   -6.2732 F   0  0  0  0  0
    5.2239    5.8301   -1.2987 C   0  0  0  0  0
    3.8175    5.7404   -1.0749 O   0  0  0  0  0
    3.5079    4.7971   -0.0397 C   0  0  0  0  0
    1.9691    4.6133    0.1324 C   0  0  0  0  0
    1.6956    3.7144    1.3789 C   0  0  0  0  0
    1.9482    4.4000    2.7213 C   0  0  0  0  0
    1.2044    5.6459    2.8311 N   0  0  0  0  0
    1.5681    6.5736    1.7665 C   0  0  0  0  0
    1.2719    5.9820    0.3895 C   0  0  0  0  0
    1.4314    3.9355   -1.1583 C   0  0  0  0  0
    1.3767    2.5349   -1.2931 C   0  0  0  0  0
    0.8934    1.9313   -2.4586 C   0  0  0  0  0
    0.4650    2.7136   -3.5248 C   0  0  0  0  0
    0.5324    4.0970   -3.4304 C   0  0  0  0  0
    1.0171    4.7007   -2.2649 C   0  0  0  0  0
   10.6839   13.7993   -4.5010 H   0  0  0  0  0
   10.5168   15.2922   -3.6096 H   0  0  0  0  0
    9.1042   14.6410   -4.4493 H   0  0  0  0  0
   10.0761   15.2869   -1.4484 H   0  0  0  0  0
    9.5887   13.8604   -0.5613 H   0  0  0  0  0
    8.3694   14.8215   -1.4559 H   0  0  0  0  0
    7.8960   12.4525   -0.9014 H   0  0  0  0  0
    6.6043   10.4605   -1.2222 H   0  0  0  0  0
    8.3894    9.9215   -5.1046 H   0  0  0  0  0
    9.6491   11.9432   -4.8047 H   0  0  0  0  0
    6.6584    8.1332   -1.3248 H   0  0  0  0  0
    4.4238    5.5066   -3.8816 H   0  0  0  0  0
    6.2485    9.0438   -5.5145 H   0  0  0  0  0
    5.7026    6.2182   -0.3927 H   0  0  0  0  0
    5.6420    4.8398   -1.5134 H   0  0  0  0  0
    3.9634    5.1608    0.8876 H   0  0  0  0  0
    3.9739    3.8329   -0.2819 H   0  0  0  0  0
    2.3170    2.8108    1.3501 H   0  0  0  0  0
    0.6493    3.3769    1.3613 H   0  0  0  0  0
    1.6261    3.7275    3.5247 H   0  0  0  0  0
    3.0183    4.5772    2.8765 H   0  0  0  0  0
    1.3822    6.0765    3.7381 H   0  0  0  0  0
    0.9814    7.4910    1.8898 H   0  0  0  0  0
    2.6220    6.8620    1.8523 H   0  0  0  0  0
    0.1834    5.8590    0.2942 H   0  0  0  0  0
    1.5632    6.7270   -0.3601 H   0  0  0  0  0
    1.7070    1.8759   -0.4954 H   0  0  0  0  0
    0.8534    0.8476   -2.5302 H   0  0  0  0  0
    0.0871    2.2450   -4.4295 H   0  0  0  0  0
    0.2117    4.7168   -4.2644 H   0  0  0  0  0
    1.0737    5.7854   -2.2476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 16 17  1  0  0  0
 20 21  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 24 53  1  0  0  0
 25 26  1  0  0  0
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 25 55  1  0  0  0
 26 27  1  0  0  0
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 27 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596478

>  <PubChem CID>
122182824

>  <Formula>
C28H31F3N2O

>  <Molecular Weight>
468.564000

>  <IUPAC Name>
N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3

>  <InChI Key>
AYHSCBGJZCCERQ-UHFFFAOYSA-N

