
 CHEMBL2315680

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.0272    7.3195    2.0603 C   0  0  0  0  0
    1.1880    7.3706    2.9669 C   0  0  0  0  0
    2.3633    7.1367    2.1816 O   0  0  0  0  0
    2.7554    5.8408    2.0480 C   0  0  0  0  0
    2.2321    4.9067    2.6426 O   0  0  0  0  0
    3.7916    5.7005    1.1382 N   0  0  0  0  0
    4.4575    4.4083    1.0317 C   0  0  0  0  0
    4.9496    4.1442   -0.3894 C   0  0  0  0  0
    5.8514    5.2902   -0.9092 C   0  0  0  0  0
    4.9822    6.5640   -0.8455 C   0  0  0  0  0
    4.4968    6.8499    0.5721 C   0  0  0  0  0
    7.1306    5.4057   -0.1570 N   0  0  0  0  0
    7.9389    4.1746   -0.1584 C   0  0  0  0  0
    8.4763    3.8208   -1.5437 C   0  0  0  0  0
    9.3195    4.9555   -2.1128 C   0  0  0  0  0
    8.6682    6.3428   -1.9769 C   0  0  0  0  0
    7.9958    6.5236   -0.5925 C   0  0  0  0  0
    9.7086    7.3518   -2.1980 N   0  0  0  0  0
    9.4348    8.6796   -2.4508 C   0  0  0  0  0
    8.2957    9.1192   -2.5699 O   0  0  0  0  0
   10.6116    9.5908   -2.5450 C   0  0  0  0  0
   10.4029   10.9637   -2.5248 C   0  0  0  0  0
   11.3989   11.8891   -2.5963 N   0  0  0  0  0
   12.6824   11.4407   -2.7031 C   0  0  0  0  0
   12.9741   10.0759   -2.7382 C   0  0  0  0  0
   11.9322    9.1480   -2.6665 C   0  0  0  0  0
   13.8389   12.4328   -2.7901 C   0  0  0  0  0
   14.7059   12.3069   -1.7420 F   0  0  0  0  0
   14.5990   12.2417   -3.9095 F   0  0  0  0  0
   13.4669   13.7421   -2.8122 F   0  0  0  0  0
   -0.9399    7.5535    2.6141 H   0  0  0  0  0
   -0.1333    6.3287    1.6067 H   0  0  0  0  0
    0.0807    8.0338    1.2367 H   0  0  0  0  0
    1.1013    6.6631    3.7989 H   0  0  0  0  0
    1.2843    8.3709    3.4014 H   0  0  0  0  0
    3.7760    3.6050    1.3328 H   0  0  0  0  0
    5.2898    4.4060    1.7453 H   0  0  0  0  0
    5.4456    3.1704   -0.4441 H   0  0  0  0  0
    4.0770    4.0585   -1.0518 H   0  0  0  0  0
    6.0605    5.0962   -1.9678 H   0  0  0  0  0
    5.4987    7.4362   -1.2566 H   0  0  0  0  0
    4.1049    6.4172   -1.4919 H   0  0  0  0  0
    5.3324    7.0869    1.2404 H   0  0  0  0  0
    3.8447    7.7283    0.5452 H   0  0  0  0  0
    7.3899    3.3291    0.2655 H   0  0  0  0  0
    8.7856    4.3129    0.5285 H   0  0  0  0  0
    9.0924    2.9166   -1.4737 H   0  0  0  0  0
    7.6570    3.5808   -2.2300 H   0  0  0  0  0
   10.2838    4.9512   -1.5867 H   0  0  0  0  0
    9.5516    4.7557   -3.1663 H   0  0  0  0  0
    7.9081    6.4688   -2.7581 H   0  0  0  0  0
    8.7859    6.6429    0.1631 H   0  0  0  0  0
    7.4623    7.4785   -0.5495 H   0  0  0  0  0
   10.6343    7.1046   -1.8852 H   0  0  0  0  0
    9.4013   11.3817   -2.4457 H   0  0  0  0  0
   14.0031    9.7349   -2.8295 H   0  0  0  0  0
   12.1836    8.0947   -2.7293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  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  1  0  0  0
  9 12  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  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>
CHEMBL2315680

>  <PubChem CID>
71716773

>  <Formula>
C20H27F3N4O3

>  <Molecular Weight>
428.456000

>  <IUPAC Name>
ethyl 4-[(3R)-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCCC(C2)NC(=O)C3=CN=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CN=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H27F3N4O3/c1-2-30-19(29)26-10-7-16(8-11-26)27-9-3-4-15(13-27)25-18(28)14-5-6-17(24-12-14)20(21,22)23/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,25,28)/t15-/m1/s1

>  <InChI Key>
GRLHAVISXZHNTO-OAHLLOKOSA-N

