
 CHEMBL3234551

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.4456    0.6505    1.8972 C   0  0  0  0  0
    2.8204    0.4481    1.3355 C   0  0  0  0  0
    3.1603   -0.8071    0.9742 N   0  0  0  0  0
    4.3683   -1.0162    0.4181 C   0  0  0  0  0
    5.2458   -0.0198    0.2211 N   0  0  0  0  0
    4.8854    1.2176    0.6066 C   0  0  0  0  0
    3.6714    1.5148    1.1699 C   0  0  0  0  0
    4.6861   -2.3145   -0.0021 N   0  0  0  0  0
    4.2335   -3.3332    0.9468 C   0  0  0  0  0
    4.3787   -4.7225    0.3277 C   0  0  0  0  0
    5.7885   -4.9631   -0.2034 C   0  0  0  0  0
    6.1900   -3.8531   -1.1826 C   0  0  0  0  0
    6.0559   -2.4780   -0.5120 C   0  0  0  0  0
    7.6049   -4.0667   -1.7041 C   0  0  0  0  0
    8.5402   -3.3137   -1.4555 O   0  0  0  0  0
    7.7418   -5.1911   -2.4922 N   0  0  0  0  0
    9.0130   -5.5790   -3.0766 C   0  0  0  0  0
    9.9465   -6.2895   -2.0921 C   0  0  0  0  0
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    9.5332   -8.7707   -2.4012 C   0  0  0  0  0
    9.0329   -9.9928   -1.9507 C   0  0  0  0  0
    8.4035  -10.0627   -0.7127 C   0  0  0  0  0
    8.2648   -8.9316    0.0831 C   0  0  0  0  0
    8.7658   -7.7094   -0.3650 C   0  0  0  0  0
    7.9248  -11.2362   -0.2811 F   0  0  0  0  0
    0.9498   -0.3100    2.0693 H   0  0  0  0  0
    0.8365    1.2289    1.1962 H   0  0  0  0  0
    1.4965    1.1816    2.8529 H   0  0  0  0  0
    5.6291    1.9892    0.4346 H   0  0  0  0  0
    3.4059    2.5234    1.4553 H   0  0  0  0  0
    3.1769   -3.2088    1.2154 H   0  0  0  0  0
    4.8224   -3.2762    1.8721 H   0  0  0  0  0
    4.1266   -5.4869    1.0712 H   0  0  0  0  0
    3.6630   -4.8281   -0.4970 H   0  0  0  0  0
    6.5000   -5.0019    0.6319 H   0  0  0  0  0
    5.8237   -5.9460   -0.6873 H   0  0  0  0  0
    5.5159   -3.8816   -2.0502 H   0  0  0  0  0
    6.7811   -2.3718    0.3062 H   0  0  0  0  0
    6.2862   -1.7128   -1.2648 H   0  0  0  0  0
    6.9646   -5.8326   -2.5866 H   0  0  0  0  0
    9.5059   -4.6759   -3.4533 H   0  0  0  0  0
    8.7864   -6.2204   -3.9347 H   0  0  0  0  0
   10.1557   -5.6435   -1.2298 H   0  0  0  0  0
   10.9158   -6.4638   -2.5778 H   0  0  0  0  0
   10.0299   -8.7245   -3.3680 H   0  0  0  0  0
    9.1326  -10.8905   -2.5519 H   0  0  0  0  0
    7.7734   -9.0107    1.0471 H   0  0  0  0  0
    8.6606   -6.8270    0.2637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
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 12 14  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3234551

>  <PubChem CID>
90654570

>  <Formula>
C19H23FN4O

>  <Molecular Weight>
342.418000

>  <IUPAC Name>
(3R)-N-[2-(4-fluorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=NC=C1)N2CCCC(C2)C(=O)NCCC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=NC(=NC=C1)N2CCC[C@H](C2)C(=O)NCCC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C19H23FN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1

>  <InChI Key>
BIUQQORTCGYIOM-MRXNPFEDSA-N

