
 CHEMBL3980302

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.6374    0.0630   -1.8754 C   0  0  0  0  0
    1.6643    0.4799   -0.4071 C   0  0  0  0  0
    2.5494    1.7186   -0.1024 C   0  0  0  0  0
    2.0458    2.9510   -0.8728 C   0  0  0  0  0
    2.1147    4.0838    0.1221 C   0  0  0  0  0
    1.9474    5.2546   -0.1718 O   0  0  0  0  0
    2.4255    3.5549    1.3703 N   0  0  0  0  0
    2.3867    2.1111    1.3674 C   0  0  0  0  0
    2.1955    4.2390    2.5866 C   0  0  0  0  0
    3.2984    4.4687    3.4394 C   0  0  0  0  0
    3.0854    5.0583    4.6942 C   0  0  0  0  0
    1.8045    5.4175    5.1015 C   0  0  0  0  0
    0.7199    5.1981    4.2565 C   0  0  0  0  0
    0.8939    4.6152    2.9896 C   0  0  0  0  0
   -0.3424    4.3320    2.1792 C   0  0  0  0  0
    4.7066    4.1335    3.0268 C   0  0  0  0  0
    4.0384    1.3850   -0.3541 C   0  0  0  0  0
    4.4006    0.2129   -0.4270 O   0  0  0  0  0
    4.8962    2.4730   -0.4087 N   0  0  0  0  0
    6.2857    2.4512   -0.6783 C   0  0  0  0  0
    7.0479    1.2850   -0.7760 C   0  0  0  0  0
    8.4119    1.3445   -1.0737 C   0  0  0  0  0
    9.0310    2.5736   -1.2873 C   0  0  0  0  0
    8.2912    3.7582   -1.1949 C   0  0  0  0  0
    6.9218    3.6851   -0.8748 C   0  0  0  0  0
    8.9363    5.0987   -1.4442 C   0  0  0  0  0
    8.3148    5.7972   -2.4352 F   0  0  0  0  0
    8.9059    5.9017   -0.3451 F   0  0  0  0  0
   10.2451    5.0164   -1.8116 F   0  0  0  0  0
    0.9560   -0.7836   -2.0067 H   0  0  0  0  0
    2.6241   -0.2507   -2.2279 H   0  0  0  0  0
    1.2861    0.8735   -2.5204 H   0  0  0  0  0
    1.9945   -0.3762    0.1958 H   0  0  0  0  0
    0.6299    0.6849   -0.1012 H   0  0  0  0  0
    0.9973    2.8550   -1.1756 H   0  0  0  0  0
    2.6559    3.1840   -1.7497 H   0  0  0  0  0
    3.1744    1.7072    2.0116 H   0  0  0  0  0
    1.4153    1.7945    1.7674 H   0  0  0  0  0
    3.9215    5.2456    5.3650 H   0  0  0  0  0
    1.6500    5.8688    6.0780 H   0  0  0  0  0
   -0.2743    5.4776    4.6005 H   0  0  0  0  0
   -0.6078    3.2732    2.2598 H   0  0  0  0  0
   -0.2181    4.5960    1.1280 H   0  0  0  0  0
   -1.1936    4.9210    2.5393 H   0  0  0  0  0
    4.8245    3.0563    2.8809 H   0  0  0  0  0
    5.4313    4.4392    3.7892 H   0  0  0  0  0
    4.9646    4.6600    2.1024 H   0  0  0  0  0
    4.5022    3.3993   -0.3038 H   0  0  0  0  0
    6.6155    0.3011   -0.6197 H   0  0  0  0  0
    8.9870    0.4246   -1.1447 H   0  0  0  0  0
   10.0919    2.6000   -1.5308 H   0  0  0  0  0
    6.3525    4.6121   -0.8086 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  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  8  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 52  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3980302

>  <PubChem CID>
51033795

>  <Formula>
C22H23F3N2O2

>  <Molecular Weight>
404.433000

>  <IUPAC Name>
1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1(CC(=O)N(C1)C2=C(C=CC=C2C)C)C(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <Isomeric SMILES>
CCC1(CC(=O)N(C1)C2=C(C=CC=C2C)C)C(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H23F3N2O2/c1-4-21(20(29)26-17-10-6-9-16(11-17)22(23,24)25)12-18(28)27(13-21)19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,26,29)

>  <InChI Key>
KMNLMINWSNSBQP-UHFFFAOYSA-N

