
 SCHEMBL1991305

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.5550    2.2875    1.1619 C   0  0  0  0  0
    2.7400    1.1598    0.5519 C   0  0  0  0  0
    1.3828    1.7902    0.2674 C   0  0  0  0  0
    1.2152    2.6734    1.4285 N   0  0  0  0  0
    2.5248    3.2444    1.7432 C   0  0  0  0  0
    1.2973    2.5683   -1.0592 C   0  0  0  0  0
    1.3374    1.6368   -2.2784 C   0  0  0  0  0
    1.1761    2.3659   -3.5917 C   0  0  0  0  0
    2.2050    2.3653   -4.5396 C   0  0  0  0  0
    2.0385    3.0108   -5.7711 C   0  0  0  0  0
    0.8434    3.6708   -6.0792 C   0  0  0  0  0
   -0.1823    3.6713   -5.1354 C   0  0  0  0  0
   -0.0189    3.0231   -3.9043 C   0  0  0  0  0
    0.7530    4.2881   -7.3474 N   0  0  0  0  0
   -0.3052    5.0301   -7.8432 C   0  0  0  0  0
   -1.3318    5.3334   -7.2459 O   0  0  0  0  0
   -0.1342    5.5338   -9.2365 C   0  0  0  0  0
    0.5618    4.8123  -10.2151 C   0  0  0  0  0
    0.6866    5.3276  -11.5111 C   0  0  0  0  0
    0.1109    6.5629  -11.8503 C   0  0  0  0  0
   -0.6017    7.2695  -10.8697 C   0  0  0  0  0
   -0.7267    6.7573   -9.5761 C   0  0  0  0  0
    0.2327    7.1295  -13.2454 C   0  0  0  0  0
   -0.9751    7.2794  -13.8550 F   0  0  0  0  0
    0.8145    8.3607  -13.2570 F   0  0  0  0  0
    0.9805    6.3570  -14.0821 F   0  0  0  0  0
    4.2485    1.9121    1.9210 H   0  0  0  0  0
    4.1423    2.7924    0.3863 H   0  0  0  0  0
    2.6268    0.3569    1.2924 H   0  0  0  0  0
    3.2318    0.7283   -0.3232 H   0  0  0  0  0
    0.5987    1.0248    0.2818 H   0  0  0  0  0
    0.5321    3.4074    1.2507 H   0  0  0  0  0
    2.6332    4.2390    1.2966 H   0  0  0  0  0
    2.6406    3.3471    2.8266 H   0  0  0  0  0
    2.1043    3.3079   -1.1361 H   0  0  0  0  0
    0.3583    3.1372   -1.0688 H   0  0  0  0  0
    0.5428    0.8836   -2.2041 H   0  0  0  0  0
    2.2825    1.0821   -2.2903 H   0  0  0  0  0
    3.1430    1.8559   -4.3337 H   0  0  0  0  0
    2.8588    2.9821   -6.4829 H   0  0  0  0  0
   -1.1323    4.1609   -5.3238 H   0  0  0  0  0
   -0.8449    3.0326   -3.1968 H   0  0  0  0  0
    1.5809    4.2213   -7.9211 H   0  0  0  0  0
    0.9839    3.8345   -9.9996 H   0  0  0  0  0
    1.2272    4.7521  -12.2624 H   0  0  0  0  0
   -1.0694    8.2236  -11.1121 H   0  0  0  0  0
   -1.2906    7.3154   -8.8290 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1991305

>  <PubChem CID>
58315684

>  <Formula>
C20H21F3N2O

>  <Molecular Weight>
362.396000

>  <IUPAC Name>
N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(NC1)CCC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CC(NC1)CCC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H21F3N2O/c21-20(22,23)16-8-6-15(7-9-16)19(26)25-18-11-4-14(5-12-18)3-10-17-2-1-13-24-17/h4-9,11-12,17,24H,1-3,10,13H2,(H,25,26)

>  <InChI Key>
AIQBPKOKHDISMC-UHFFFAOYSA-N

