
 CHEMBL1084895

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.4387    0.0192   -1.8968 C   0  0  0  0  0
    3.1104   -0.1293   -0.4987 N   0  0  0  0  0
    2.7439    0.8490    0.3974 C   0  0  0  0  0
    2.6058    0.1934    1.6066 C   0  0  0  0  0
    2.8972   -1.1533    1.3347 C   0  0  0  0  0
    3.2114   -1.3554    0.0553 N   0  0  0  0  0
    2.6260    2.2735    0.0828 C   0  0  0  0  0
    1.6296    2.7782   -0.7756 C   0  0  0  0  0
    1.6004    4.1500   -1.0352 C   0  0  0  0  0
    2.5802    4.9963   -0.5023 C   0  0  0  0  0
    3.6090    4.4923    0.2962 C   0  0  0  0  0
    3.5827    3.1421    0.6362 C   0  0  0  0  0
    4.5984    5.3975    0.7145 N   0  0  0  0  0
    5.8536    5.2299    1.2550 C   0  0  0  0  0
    6.4255    6.2015    1.7532 O   0  0  0  0  0
    6.5847    3.9447    1.1980 C   0  0  0  0  0
    7.2785    3.5279    2.3394 C   0  0  0  0  0
    7.9824    2.3209    2.3316 C   0  0  0  0  0
    8.0105    1.5202    1.1801 C   0  0  0  0  0
    7.3430    1.9654    0.0258 C   0  0  0  0  0
    6.6530    3.1820    0.0261 C   0  0  0  0  0
    8.7444    0.1992    1.1661 C   0  0  0  0  0
    7.9090   -0.8574    0.9703 F   0  0  0  0  0
    9.6733    0.1311    0.1721 F   0  0  0  0  0
    9.4153   -0.0635    2.3220 F   0  0  0  0  0
    0.7507    1.8642   -1.2949 O   0  0  0  0  0
   -0.1827    2.2734   -2.3005 C   0  0  0  0  0
    0.4835    2.3046   -3.6870 C   0  0  0  0  0
   -0.4185    2.7239   -4.7662 N   0  0  0  0  0
   -0.7912    4.1389   -4.6964 C   0  0  0  0  0
   -1.3050    4.4493   -6.0956 C   0  0  0  0  0
   -0.7072    3.3731   -6.9934 C   0  0  0  0  0
    0.2035    2.5653   -6.0844 C   0  0  0  0  0
    2.5751   -0.2977   -2.4846 H   0  0  0  0  0
    4.3048   -0.6100   -2.1224 H   0  0  0  0  0
    3.6911    1.0588   -2.1180 H   0  0  0  0  0
    2.3330    0.6330    2.5551 H   0  0  0  0  0
    2.9026   -1.9944    2.0165 H   0  0  0  0  0
    0.8403    4.6026   -1.6634 H   0  0  0  0  0
    2.5425    6.0551   -0.7528 H   0  0  0  0  0
    4.3018    2.7263    1.3342 H   0  0  0  0  0
    4.3672    6.3832    0.6411 H   0  0  0  0  0
    7.2709    4.1446    3.2376 H   0  0  0  0  0
    8.5104    2.0094    3.2326 H   0  0  0  0  0
    7.3630    1.3606   -0.8814 H   0  0  0  0  0
    6.1602    3.5179   -0.8815 H   0  0  0  0  0
   -0.6792    3.2101   -2.0286 H   0  0  0  0  0
   -0.9744    1.5140   -2.3113 H   0  0  0  0  0
    0.8434    1.2876   -3.8939 H   0  0  0  0  0
    1.3839    2.9307   -3.6653 H   0  0  0  0  0
    0.0752    4.7747   -4.4745 H   0  0  0  0  0
   -1.5624    4.3280   -3.9432 H   0  0  0  0  0
   -2.3994    4.4014   -6.1337 H   0  0  0  0  0
   -1.0016    5.4523   -6.4146 H   0  0  0  0  0
   -1.5071    2.7431   -7.3989 H   0  0  0  0  0
   -0.1592    3.8041   -7.8378 H   0  0  0  0  0
    0.2519    1.5166   -6.3938 H   0  0  0  0  0
    1.2179    2.9846   -6.1066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
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 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
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 29 33  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
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 32 33  1  0  0  0
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 32 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084895

>  <PubChem CID>
11719524

>  <Formula>
C24H25F3N4O2

>  <Molecular Weight>
458.485000

>  <IUPAC Name>
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=CC=N1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)OCCN4CCCC4

>  <Isomeric SMILES>
CN1C(=CC=N1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)OCCN4CCCC4

>  <InChI Std. ID>
InChI=1S/C24H25F3N4O2/c1-30-21(10-11-28-30)20-16-19(8-9-22(20)33-15-14-31-12-2-3-13-31)29-23(32)17-4-6-18(7-5-17)24(25,26)27/h4-11,16H,2-3,12-15H2,1H3,(H,29,32)

>  <InChI Key>
ADZOFZRDWPGJCH-UHFFFAOYSA-N

