
 CHEMBL3701901

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.2481   -1.3635    2.7555 C   0  0  0  0  0
   -1.5521   -2.0543    2.4003 C   0  0  0  0  0
   -2.2557   -1.1495    1.4824 N   0  0  0  0  0
   -1.2933   -0.1206    1.0525 C   0  0  0  0  0
    0.1045   -0.5849    1.4889 C   0  0  0  0  0
    0.8412   -1.3304    0.3832 C   0  0  0  0  0
    1.1637   -0.6491   -0.8004 C   0  0  0  0  0
    1.8337   -1.2911   -1.8503 C   0  0  0  0  0
    2.1994   -2.6376   -1.7657 C   0  0  0  0  0
    1.9446   -3.2908   -0.5582 C   0  0  0  0  0
    1.2677   -2.6566    0.4932 C   0  0  0  0  0
    2.8853   -3.2267   -2.8204 N   0  0  0  0  0
    2.7849   -4.6875   -3.0924 C   0  0  0  0  0
    2.0274   -4.9017   -4.4001 C   0  0  0  0  0
    2.7291   -4.9381   -5.5593 N   0  0  0  0  0
    2.0389   -5.1237   -6.7116 C   0  0  0  0  0
    0.6616   -5.2438   -6.7698 C   0  0  0  0  0
   -0.0565   -5.1634   -5.5848 C   0  0  0  0  0
    0.6314   -4.9840   -4.3844 C   0  0  0  0  0
   -0.2201   -5.5041   -8.4143 Br  0  0  0  0  0
    4.1551   -5.4016   -3.0918 C   0  0  0  0  0
    4.0319   -6.7186   -3.3946 F   0  0  0  0  0
    5.0584   -4.8595   -3.9371 F   0  0  0  0  0
    4.7044   -5.3589   -1.8468 F   0  0  0  0  0
   -0.4325   -0.6545    3.5733 H   0  0  0  0  0
    0.5230   -2.0547    3.1026 H   0  0  0  0  0
   -2.1585   -2.2612    3.2876 H   0  0  0  0  0
   -1.3600   -3.0092    1.8969 H   0  0  0  0  0
   -2.5642   -1.6818    0.6679 H   0  0  0  0  0
   -1.3910    0.0822   -0.0179 H   0  0  0  0  0
   -1.5476    0.8056    1.5812 H   0  0  0  0  0
    0.7288    0.2756    1.7641 H   0  0  0  0  0
    0.9006    0.4001   -0.9186 H   0  0  0  0  0
    2.0646   -0.7177   -2.7458 H   0  0  0  0  0
    2.2932   -4.3044   -0.3840 H   0  0  0  0  0
    1.1029   -3.2345    1.3978 H   0  0  0  0  0
    2.9259   -2.6770   -3.6769 H   0  0  0  0  0
    2.1952   -5.1937   -2.3188 H   0  0  0  0  0
    2.6526   -5.1742   -7.6075 H   0  0  0  0  0
   -1.1405   -5.2365   -5.5822 H   0  0  0  0  0
    0.0792   -4.9053   -3.4515 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701901

>  <PubChem CID>
68325405

>  <Formula>
C17H17BrF3N3

>  <Molecular Weight>
400.243000

>  <IUPAC Name>
N-[1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCC1C2=CC=C(C=C2)NC(C3=NC=C(C=C3)Br)C(F)(F)F

>  <Isomeric SMILES>
C1CNCC1C2=CC=C(C=C2)NC(C3=NC=C(C=C3)Br)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H17BrF3N3/c18-13-3-6-15(23-10-13)16(17(19,20)21)24-14-4-1-11(2-5-14)12-7-8-22-9-12/h1-6,10,12,16,22,24H,7-9H2

>  <InChI Key>
HWEROTVBSIYPHR-UHFFFAOYSA-N

