
 CHEMBL2348517

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.5399   -0.7229    2.9143 C   0  0  0  0  0
    1.8544   -0.4147    2.3676 N   0  0  0  0  0
    2.7968    0.0466    3.3900 C   0  0  0  0  0
    4.1446   -0.2189    2.7455 C   0  0  0  0  0
    3.9467   -1.6108    2.1606 C   0  0  0  0  0
    2.4765   -1.5707    1.7021 C   0  0  0  0  0
    4.8854   -1.8378    1.1063 O   0  0  0  0  0
    5.2309   -3.1423    0.8593 C   0  0  0  0  0
    6.4883   -3.4088    0.3159 C   0  0  0  0  0
    6.8529   -4.7555    0.1035 C   0  0  0  0  0
    5.9686   -5.8046    0.3864 C   0  0  0  0  0
    4.6799   -5.5434    0.8450 C   0  0  0  0  0
    4.3533   -4.2077    1.1055 C   0  0  0  0  0
    3.8135   -6.5998    1.1656 N   0  0  0  0  0
    2.3795   -6.3503    1.0418 C   0  0  0  0  0
    1.5924   -7.5682    1.4480 C   0  0  0  0  0
    1.2130   -8.5217    0.4963 C   0  0  0  0  0
    0.4165   -9.6120    0.8551 C   0  0  0  0  0
    0.0302   -9.7737    2.1861 C   0  0  0  0  0
    0.4279   -8.8450    3.1491 C   0  0  0  0  0
    1.2073   -7.7481    2.7835 C   0  0  0  0  0
    0.0981  -10.4552   -0.1732 O   0  0  0  0  0
   -1.0776  -11.2353    0.0101 C   0  0  0  0  0
    7.4972   -2.3382   -0.0195 C   0  0  0  0  0
    8.6287   -2.4523    0.7371 F   0  0  0  0  0
    7.9239   -2.4316   -1.3145 F   0  0  0  0  0
    7.0865   -1.0506    0.1324 F   0  0  0  0  0
   -0.1402   -1.0425    2.1168 H   0  0  0  0  0
    0.0973    0.1647    3.3777 H   0  0  0  0  0
    0.5797   -1.5194    3.6670 H   0  0  0  0  0
    2.7075   -0.5346    4.3174 H   0  0  0  0  0
    2.6557    1.1057    3.6232 H   0  0  0  0  0
    4.3671    0.5129    1.9588 H   0  0  0  0  0
    4.9680   -0.1920    3.4658 H   0  0  0  0  0
    4.0816   -2.3318    2.9804 H   0  0  0  0  0
    2.3958   -1.4614    0.6151 H   0  0  0  0  0
    1.9758   -2.5056    1.9783 H   0  0  0  0  0
    7.8448   -4.9929   -0.2810 H   0  0  0  0  0
    6.2989   -6.8289    0.2286 H   0  0  0  0  0
    3.3824   -4.0007    1.5216 H   0  0  0  0  0
    4.0818   -7.4688    0.7094 H   0  0  0  0  0
    2.1256   -6.0714    0.0110 H   0  0  0  0  0
    2.0498   -5.5287    1.6875 H   0  0  0  0  0
    1.5113   -8.4069   -0.5433 H   0  0  0  0  0
   -0.5670  -10.6211    2.5065 H   0  0  0  0  0
    0.1298   -8.9748    4.1866 H   0  0  0  0  0
    1.5078   -7.0290    3.5422 H   0  0  0  0  0
   -1.3011  -11.7274   -0.9411 H   0  0  0  0  0
   -1.9351  -10.6047    0.2699 H   0  0  0  0  0
   -0.9204  -12.0167    0.7599 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348517

>  <PubChem CID>
71717140

>  <Formula>
C20H23F3N2O2

>  <Molecular Weight>
380.411000

>  <IUPAC Name>
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC(C1)OC2=C(C=CC(=C2)NCC3=CC(=CC=C3)OC)C(F)(F)F

>  <Isomeric SMILES>
CN1CC[C@@H](C1)OC2=C(C=CC(=C2)NCC3=CC(=CC=C3)OC)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H23F3N2O2/c1-25-9-8-17(13-25)27-19-11-15(6-7-18(19)20(21,22)23)24-12-14-4-3-5-16(10-14)26-2/h3-7,10-11,17,24H,8-9,12-13H2,1-2H3/t17-/m0/s1

>  <InChI Key>
BXBQZNDTFPEXHX-KRWDZBQOSA-N

