
 CHEMBL3921107

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.1823   -0.1628   -0.4756 C   0  0  0  0  0
    3.3583    0.7144    0.4796 C   0  0  0  0  0
    1.8773    0.3125    0.3517 C   0  0  0  0  0
    3.7957    0.4714    1.9343 C   0  0  0  0  0
    3.4826    2.1374    0.1246 N   0  0  0  0  0
    4.6606    2.8529    0.1811 C   0  0  0  0  0
    5.7488    2.3578    0.4555 O   0  0  0  0  0
    4.4977    4.3261   -0.1662 C   0  0  0  0  0
    4.5982    4.5210   -1.6830 C   0  0  0  0  0
    4.6538    6.0042   -2.0598 C   0  0  0  0  0
    5.6790    6.7699   -1.3392 N   0  0  0  0  0
    5.5105    6.6151    0.1110 C   0  0  0  0  0
    5.5514    5.1604    0.5684 C   0  0  0  0  0
    7.0383    6.4518   -1.8135 C   0  0  0  0  0
    8.0871    7.4153   -1.2959 C   0  0  0  0  0
    8.1944    8.6943   -1.8653 C   0  0  0  0  0
    9.1341    9.6182   -1.4036 C   0  0  0  0  0
    9.9595    9.2581   -0.3317 C   0  0  0  0  0
    9.8594    7.9909    0.2490 C   0  0  0  0  0
    8.9333    7.0693   -0.2363 C   0  0  0  0  0
    9.3069   10.9050   -1.9604 N   0  0  0  0  0
    8.6262   11.4361   -3.0450 C   0  0  0  0  0
    7.7545   10.8697   -3.6997 O   0  0  0  0  0
    9.0876   12.8435   -3.4082 C   0  0  0  0  0
    7.9844   13.6320   -4.0942 C   0  0  0  0  0
    7.0742   14.3888   -3.3334 C   0  0  0  0  0
    6.0035   15.0448   -3.9411 C   0  0  0  0  0
    5.8064   14.9395   -5.3153 C   0  0  0  0  0
    6.6799   14.1779   -6.1090 C   0  0  0  0  0
    7.7658   13.5282   -5.4914 C   0  0  0  0  0
    8.8428   12.5715   -6.4646 Cl  0  0  0  0  0
    6.4095   14.0485   -7.5885 C   0  0  0  0  0
    7.4659   14.4134   -8.3656 F   0  0  0  0  0
    6.0692   12.7848   -7.9613 F   0  0  0  0  0
    5.3748   14.8369   -8.0073 F   0  0  0  0  0
    7.2070   14.5359   -1.6145 Cl  0  0  0  0  0
    5.2557    0.0334   -0.3911 H   0  0  0  0  0
    3.8983    0.0192   -1.5185 H   0  0  0  0  0
    4.0290   -1.2274   -0.2655 H   0  0  0  0  0
    1.5082    0.4782   -0.6670 H   0  0  0  0  0
    1.2481    0.9048    1.0265 H   0  0  0  0  0
    1.7277   -0.7452    0.5967 H   0  0  0  0  0
    4.8558    0.6956    2.0893 H   0  0  0  0  0
    3.6403   -0.5734    2.2253 H   0  0  0  0  0
    3.2260    1.1029    2.6261 H   0  0  0  0  0
    2.6336    2.6404   -0.0991 H   0  0  0  0  0
    3.5073    4.6604    0.1709 H   0  0  0  0  0
    3.7354    4.0557   -2.1759 H   0  0  0  0  0
    5.4840    4.0042   -2.0737 H   0  0  0  0  0
    4.7909    6.1080   -3.1433 H   0  0  0  0  0
    3.6761    6.4583   -1.8499 H   0  0  0  0  0
    6.2507    7.2015    0.6654 H   0  0  0  0  0
    4.5434    7.0507    0.3956 H   0  0  0  0  0
    6.5552    4.7465    0.4144 H   0  0  0  0  0
    5.3699    5.1105    1.6490 H   0  0  0  0  0
    7.0638    6.5200   -2.9104 H   0  0  0  0  0
    7.3336    5.4220   -1.5825 H   0  0  0  0  0
    7.5099    8.9357   -2.6727 H   0  0  0  0  0
   10.6924    9.9536    0.0673 H   0  0  0  0  0
   10.5025    7.7218    1.0833 H   0  0  0  0  0
    8.8601    6.0876    0.2261 H   0  0  0  0  0
   10.0135   11.4827   -1.5238 H   0  0  0  0  0
    9.9754   12.7617   -4.0450 H   0  0  0  0  0
    9.4412   13.3709   -2.5155 H   0  0  0  0  0
    5.3035   15.6260   -3.3440 H   0  0  0  0  0
    4.9518   15.4455   -5.7646 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 36  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3921107

>  <PubChem CID>
72704647

>  <Formula>
C26H30Cl2F3N3O2

>  <Molecular Weight>
544.440000

>  <IUPAC Name>
N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C=CC(=C3Cl)C(F)(F)F)Cl

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C=CC(=C3Cl)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C26H30Cl2F3N3O2/c1-25(2,3)33-24(36)17-9-11-34(12-10-17)15-16-5-4-6-18(13-16)32-22(35)14-19-21(27)8-7-20(23(19)28)26(29,30)31/h4-8,13,17H,9-12,14-15H2,1-3H3,(H,32,35)(H,33,36)

>  <InChI Key>
AAUYXQDVSOCYJB-UHFFFAOYSA-N

