
 CHEMBL1288227

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.4700   -0.4438   -1.2635 C   0  0  0  0  0
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    2.8023    1.8191   -0.3850 C   0  0  0  0  0
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    6.6029    7.4188   -2.6208 C   0  0  0  0  0
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    9.5733    8.2679   -2.8020 N   0  0  0  0  0
    9.9817    8.5331   -4.1778 C   0  0  0  0  0
   11.0758    7.5617   -4.5094 C   0  0  0  0  0
   10.7690    6.2634   -5.2161 C   0  0  0  0  0
   11.4950    7.3612   -5.9436 C   0  0  0  0  0
    3.4495    7.2405   -1.2825 Cl  0  0  0  0  0
    4.5412   -0.2572   -1.1239 H   0  0  0  0  0
    3.2264   -0.1240   -2.2834 H   0  0  0  0  0
    3.3204   -1.5283   -1.2041 H   0  0  0  0  0
    0.8730    0.1879   -1.5848 H   0  0  0  0  0
    0.4236    0.4927    0.0904 H   0  0  0  0  0
    0.9329   -1.1299   -0.4018 H   0  0  0  0  0
    1.4926   -0.4079    4.1027 H   0  0  0  0  0
    3.7742   -1.1933    4.7469 H   0  0  0  0  0
    4.7601    1.5411    0.1761 H   0  0  0  0  0
    2.7929    4.6013   -0.7875 H   0  0  0  0  0
    7.7040    4.9673   -0.3030 H   0  0  0  0  0
    6.6297    2.8556    0.1236 H   0  0  0  0  0
    5.6219    7.2862   -3.0898 H   0  0  0  0  0
    7.2576    6.6432   -3.0395 H   0  0  0  0  0
    7.1652    8.8954   -4.0922 H   0  0  0  0  0
    6.3783    9.5562   -2.6748 H   0  0  0  0  0
    8.7234   10.1692   -2.5540 H   0  0  0  0  0
    9.2369    9.1859   -0.3114 H   0  0  0  0  0
    7.5793    9.7482   -0.4770 H   0  0  0  0  0
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    9.7479    6.0541   -5.5141 H   0  0  0  0  0
   11.3355    5.3834   -4.9332 H   0  0  0  0  0
   12.5523    7.2248   -6.1440 H   0  0  0  0  0
   10.9637    7.8971   -6.7207 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
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  2  3  1  0  0  0
  3 38  1  0  0  0
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  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1288227

>  <PubChem CID>
52947384

>  <Formula>
C24H29ClF3N5O

>  <Molecular Weight>
495.975000

>  <IUPAC Name>
N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]propanamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C1=NC=CC(=N1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)NCC4CC4)Cl

>  <Isomeric SMILES>
CC(C)(C1=NC=CC(=N1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)NCC4CC4)Cl

>  <InChI Std. ID>
InChI=1S/C24H29ClF3N5O/c1-23(2,21-29-10-7-20(32-21)24(26,27)28)22(34)31-17-5-6-19(18(25)13-17)33-11-8-16(9-12-33)30-14-15-3-4-15/h5-7,10,13,15-16,30H,3-4,8-9,11-12,14H2,1-2H3,(H,31,34)

>  <InChI Key>
BXQUPBXNBPJMNC-UHFFFAOYSA-N

