
 SCHEMBL4534316

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.7038    0.0411   -2.2865 C   0  0  0  0  0
   -1.8981    0.5322   -1.4979 C   0  0  0  0  0
   -1.9325   -0.1244   -0.1072 C   0  0  0  0  0
   -0.6200   -0.2642    0.5622 N   0  0  0  0  0
    0.5812   -0.1672   -0.1396 C   0  0  0  0  0
    1.6645   -0.5029    0.3393 O   0  0  0  0  0
    0.5467    0.4299   -1.5278 C   0  0  0  0  0
   -0.5769   -1.0261    1.8097 C   0  0  0  0  0
   -0.3896   -0.2053    3.0667 C   0  0  0  0  0
    0.8842    0.2249    3.4671 C   0  0  0  0  0
    1.0730    0.8734    4.6948 C   0  0  0  0  0
   -0.0130    1.0990    5.5387 C   0  0  0  0  0
   -1.2923    0.7377    5.1159 C   0  0  0  0  0
   -1.4777    0.0766    3.9002 C   0  0  0  0  0
    0.0403    1.6619    6.7807 O   0  0  0  0  0
    1.2490    1.4881    7.5046 C   0  0  0  0  0
    2.1705    2.3925    7.1113 F   0  0  0  0  0
    0.9940    1.6895    8.8173 F   0  0  0  0  0
    1.7523    0.2420    7.3687 F   0  0  0  0  0
   -2.9781    0.5935    0.7432 C   0  0  0  0  0
   -4.2400    0.0344    1.0667 C   0  0  0  0  0
   -5.1339    0.7786    1.8696 C   0  0  0  0  0
   -4.8152    2.0597    2.3170 C   0  0  0  0  0
   -3.5956    2.6231    1.9693 C   0  0  0  0  0
   -2.6975    1.8981    1.1928 C   0  0  0  0  0
   -1.5383    2.4843    0.8623 F   0  0  0  0  0
   -4.6774   -1.3485    0.6283 C   0  0  0  0  0
   -4.1761   -2.3196    1.4384 F   0  0  0  0  0
   -6.0300   -1.5116    0.6403 F   0  0  0  0  0
   -4.2901   -1.6687   -0.6364 F   0  0  0  0  0
   -0.7559   -1.0462   -2.4176 H   0  0  0  0  0
   -0.6963    0.4952   -3.2832 H   0  0  0  0  0
   -2.8254    0.3082   -2.0396 H   0  0  0  0  0
   -1.8425    1.6259   -1.4272 H   0  0  0  0  0
   -2.2269   -1.1668   -0.2663 H   0  0  0  0  0
    0.6373    1.5182   -1.4362 H   0  0  0  0  0
    1.4218    0.0658   -2.0794 H   0  0  0  0  0
    0.2279   -1.7730    1.7625 H   0  0  0  0  0
   -1.4952   -1.6236    1.8943 H   0  0  0  0  0
    1.7498    0.0271    2.8361 H   0  0  0  0  0
    2.0823    1.1740    4.9643 H   0  0  0  0  0
   -2.1504    0.9354    5.7534 H   0  0  0  0  0
   -2.4805   -0.2396    3.6275 H   0  0  0  0  0
   -6.1004    0.3554    2.1482 H   0  0  0  0  0
   -5.5197    2.6175    2.9295 H   0  0  0  0  0
   -3.3299    3.6232    2.2981 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  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>
SCHEMBL4534316

>  <PubChem CID>
87685583

>  <Formula>
C20H16F7NO2

>  <Molecular Weight>
435.342000

>  <IUPAC Name>
6-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(N(C(=O)C1)CC2=CC=C(C=C2)OC(F)(F)F)C3=C(C=CC=C3F)C(F)(F)F

>  <Isomeric SMILES>
C1CC(N(C(=O)C1)CC2=CC=C(C=C2)OC(F)(F)F)C3=C(C=CC=C3F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H16F7NO2/c21-15-4-1-3-14(19(22,23)24)18(15)16-5-2-6-17(29)28(16)11-12-7-9-13(10-8-12)30-20(25,26)27/h1,3-4,7-10,16H,2,5-6,11H2

>  <InChI Key>
AKHRIKMRYSIIOK-UHFFFAOYSA-N

