
 CHEMBL3913806

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.3474    0.2201    0.4267 C   0  0  0  0  0
   -0.4231   -0.0667    1.5991 C   0  0  0  0  0
    0.9810    0.2526    1.0785 C   0  0  0  0  0
    0.8390   -0.3168   -0.2939 N   0  0  0  0  0
   -0.4488    0.1687   -0.8027 C   0  0  0  0  0
    1.9342   -0.0478   -1.2256 C   0  0  0  0  0
    3.2556   -0.6198   -0.7677 C   0  0  0  0  0
    3.3916   -1.9929   -0.5166 C   0  0  0  0  0
    4.5837   -2.5582   -0.0862 C   0  0  0  0  0
    5.7173   -1.7332    0.1164 C   0  0  0  0  0
    5.5849   -0.3518   -0.1849 C   0  0  0  0  0
    4.3764    0.1958   -0.6087 C   0  0  0  0  0
    6.9122   -2.3492    0.5923 C   0  0  0  0  0
    6.8975   -3.7362    0.8066 C   0  0  0  0  0
    5.7407   -4.4443    0.5387 C   0  0  0  0  0
    4.5904   -3.8823    0.1086 N   0  0  0  0  0
    5.7371   -5.9366    0.6975 C   0  0  0  0  0
    6.7143   -6.5665    1.0788 O   0  0  0  0  0
    4.5620   -6.5549    0.3669 N   0  0  0  0  0
    8.1762   -1.6257    0.8725 C   0  0  0  0  0
    8.2222   -0.5121    1.7334 C   0  0  0  0  0
    9.4269    0.1410    2.0035 C   0  0  0  0  0
   10.6066   -0.3329    1.4453 C   0  0  0  0  0
   10.6024   -1.4416    0.6123 C   0  0  0  0  0
    9.3982   -2.0773    0.3186 C   0  0  0  0  0
   11.7629    0.2832    1.7202 F   0  0  0  0  0
    1.3509    1.7530    1.2696 C   0  0  0  0  0
    2.6386    1.8802    1.6708 F   0  0  0  0  0
    1.2180    2.4741    0.1332 F   0  0  0  0  0
    0.5839    2.3561    2.2067 F   0  0  0  0  0
   -2.1524   -0.5205    0.3790 H   0  0  0  0  0
   -1.8017    1.2121    0.5286 H   0  0  0  0  0
   -0.4854   -1.1343    1.8522 H   0  0  0  0  0
   -0.7059    0.4863    2.4994 H   0  0  0  0  0
    1.7015   -0.3432    1.6520 H   0  0  0  0  0
   -0.3722    1.1711   -1.2415 H   0  0  0  0  0
   -0.8554   -0.5050   -1.5637 H   0  0  0  0  0
    2.0380    1.0221   -1.4389 H   0  0  0  0  0
    1.7054   -0.5209   -2.1914 H   0  0  0  0  0
    2.5273   -2.6417   -0.6563 H   0  0  0  0  0
    6.4355    0.3211   -0.0961 H   0  0  0  0  0
    4.3143    1.2631   -0.8143 H   0  0  0  0  0
    7.7758   -4.2630    1.1727 H   0  0  0  0  0
    3.7836   -5.9992    0.0295 H   0  0  0  0  0
    4.4937   -7.5601    0.4171 H   0  0  0  0  0
    7.3122   -0.1454    2.2043 H   0  0  0  0  0
    9.4530    1.0086    2.6554 H   0  0  0  0  0
   11.5354   -1.8080    0.1970 H   0  0  0  0  0
    9.4101   -2.9460   -0.3367 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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
  3 27  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 48  1  0  0  0
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 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3913806

>  <PubChem CID>
89554780

>  <Formula>
C22H19F4N3O

>  <Molecular Weight>
417.408000

>  <IUPAC Name>
4-(4-fluorophenyl)-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]quinoline-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(N(C1)CC2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F)C(F)(F)F

>  <Isomeric SMILES>
C1CC(N(C1)CC2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H19F4N3O/c23-15-6-4-14(5-7-15)17-11-19(21(27)30)28-18-10-13(3-8-16(17)18)12-29-9-1-2-20(29)22(24,25)26/h3-8,10-11,20H,1-2,9,12H2,(H2,27,30)

>  <InChI Key>
AOOUGBGXTABIRZ-UHFFFAOYSA-N

