
 CHEMBL3704949

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.4861   -4.8836    0.0851 C   0  0  0  0  0
    1.4664   -3.7954   -0.3134 C   0  0  0  0  0
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    3.1908   -0.5021   -0.4005 O   0  0  0  0  0
    2.4556   -1.4267   -2.3808 N   0  0  0  0  0
    2.6311   -2.3466   -3.5091 C   0  0  0  0  0
    1.2942   -2.7156   -4.1536 C   0  0  0  0  0
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    2.4497    0.7875   -3.4856 C   0  0  0  0  0
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    0.9429   -5.5605    0.8144 H   0  0  0  0  0
    0.2047   -5.4909   -0.7819 H   0  0  0  0  0
    1.7908   -3.2501    0.5804 H   0  0  0  0  0
    0.9611   -3.1091   -0.9974 H   0  0  0  0  0
    4.4822   -5.8663   -0.2603 H   0  0  0  0  0
    6.7874   -5.1495    0.2869 H   0  0  0  0  0
    7.4167   -2.7526    0.1092 H   0  0  0  0  0
    5.7406   -1.0906   -0.6225 H   0  0  0  0  0
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    3.2764   -1.8484   -4.2412 H   0  0  0  0  0
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    0.9382   -0.9234   -5.3123 H   0  0  0  0  0
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    1.4306    0.2841   -1.6894 H   0  0  0  0  0
    2.6661    0.4051   -4.4880 H   0  0  0  0  0
    3.4132    1.0015   -3.0092 H   0  0  0  0  0
    1.9171    1.7368   -3.5957 H   0  0  0  0  0
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   -4.3232    2.9723   -2.8403 H   0  0  0  0  0
   -2.3013    2.4418   -4.1646 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
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M  END

>  <Chemical Name>
CHEMBL3704949

>  <PubChem CID>
86271215

>  <Formula>
C21H24F3N3O2

>  <Molecular Weight>
407.437000

>  <IUPAC Name>
(2-ethoxyphenyl)-[(2S,3R)-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-WMLDXEAASA-N

