
 CHEMBL3893886

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8448    1.3392    3.4367 C   0  0  0  0  0
    4.9093    0.7148    2.0546 C   0  0  0  0  0
    5.9371   -0.2768    2.0376 O   0  0  0  0  0
    5.4600   -1.5595    2.0911 C   0  0  0  0  0
    5.6836   -2.2399    3.2914 C   0  0  0  0  0
    5.3407   -3.5849    3.4092 C   0  0  0  0  0
    4.8254   -4.2694    2.3087 C   0  0  0  0  0
    4.6320   -3.6025    1.0952 C   0  0  0  0  0
    4.9027   -2.2314    0.9899 C   0  0  0  0  0
    4.7070   -1.5179   -0.2951 C   0  0  0  0  0
    5.6881   -0.9560   -0.7805 O   0  0  0  0  0
    3.4381   -1.4552   -0.8976 N   0  0  0  0  0
    3.2625   -0.4276   -1.9360 C   0  0  0  0  0
    2.3859   -0.8816   -3.1023 C   0  0  0  0  0
    1.0750   -1.5140   -2.6334 C   0  0  0  0  0
    1.3931   -2.6250   -1.6346 C   0  0  0  0  0
    2.1847   -2.0980   -0.4028 C   0  0  0  0  0
    1.4264   -1.1414    0.5214 C   0  0  0  0  0
    0.2822   -3.5430   -1.3730 N   0  0  0  0  0
   -0.7971   -3.2812   -0.5689 C   0  0  0  0  0
   -1.0250   -4.2346    0.3548 N   0  0  0  0  0
   -2.1027   -4.1068    1.1627 C   0  0  0  0  0
   -2.9905   -3.0485    1.1037 C   0  0  0  0  0
   -2.7404   -2.0664    0.1440 C   0  0  0  0  0
   -1.6391   -2.1897   -0.7061 C   0  0  0  0  0
   -4.1665   -2.9791    2.0254 C   0  0  0  0  0
   -4.1187   -1.8941    2.8461 F   0  0  0  0  0
   -5.3494   -2.8902    1.3574 F   0  0  0  0  0
   -4.2827   -4.0607    2.8450 F   0  0  0  0  0
    4.1087    2.1466    3.4652 H   0  0  0  0  0
    5.8224    1.7388    3.7247 H   0  0  0  0  0
    4.5730    0.5902    4.1870 H   0  0  0  0  0
    5.1815    1.4806    1.3196 H   0  0  0  0  0
    3.9288    0.3231    1.7704 H   0  0  0  0  0
    6.1403   -1.7188    4.1294 H   0  0  0  0  0
    5.5097   -4.1065    4.3490 H   0  0  0  0  0
    4.5932   -5.3286    2.3927 H   0  0  0  0  0
    4.2853   -4.1645    0.2324 H   0  0  0  0  0
    4.2280   -0.0965   -2.3322 H   0  0  0  0  0
    2.8129    0.4453   -1.4475 H   0  0  0  0  0
    2.1750   -0.0302   -3.7589 H   0  0  0  0  0
    2.9414   -1.6144   -3.7009 H   0  0  0  0  0
    0.4448   -0.7381   -2.1893 H   0  0  0  0  0
    0.5315   -1.9130   -3.4978 H   0  0  0  0  0
    2.1093   -3.2734   -2.1640 H   0  0  0  0  0
    2.4362   -2.9668    0.2031 H   0  0  0  0  0
    1.0312   -0.2711   -0.0100 H   0  0  0  0  0
    2.0830   -0.7680    1.3115 H   0  0  0  0  0
    0.5979   -1.6423    1.0265 H   0  0  0  0  0
    0.6277   -4.4407   -1.0301 H   0  0  0  0  0
   -2.2282   -4.9196    1.8752 H   0  0  0  0  0
   -3.4098   -1.2145    0.0389 H   0  0  0  0  0
   -1.4815   -1.4515   -1.4809 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  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>
CHEMBL3893886

>  <PubChem CID>
134137131

>  <Formula>
C21H24F3N3O2

>  <Molecular Weight>
407.437000

>  <IUPAC Name>
(2-ethoxyphenyl)-[(2S,3S)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=CC=C1C(=O)N2CCCC(C2C)NC3=NC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CCOC1=CC=CC=C1C(=O)N2CCC[C@@H]([C@@H]2C)NC3=NC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H24F3N3O2/c1-3-29-18-9-5-4-7-16(18)20(28)27-12-6-8-17(14(27)2)26-19-11-10-15(13-25-19)21(22,23)24/h4-5,7,9-11,13-14,17H,3,6,8,12H2,1-2H3,(H,25,26)/t14-,17-/m0/s1

>  <InChI Key>
AJDWPJCBXKCGQC-YOEHRIQHSA-N

