
 CHEMBL3987046

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.4716   -0.4553    3.9831 C   0  0  0  0  0
    3.8005   -1.0151    3.5462 C   0  0  0  0  0
    3.9377   -1.7776    2.3543 C   0  0  0  0  0
    5.2123   -2.2804    1.9977 C   0  0  0  0  0
    6.3248   -1.9434    2.7838 C   0  0  0  0  0
    6.1849   -1.1839    3.9444 C   0  0  0  0  0
    4.9300   -0.7282    4.3244 C   0  0  0  0  0
    5.4062   -3.1167    0.8612 N   0  0  0  0  0
    6.6117   -3.0767    0.0676 C   0  0  0  0  0
    6.3489   -4.0612   -1.0522 C   0  0  0  0  0
    5.3965   -5.0813   -0.4434 C   0  0  0  0  0
    4.7261   -4.3278    0.6802 C   0  0  0  0  0
    3.7753   -4.7680    1.3075 O   0  0  0  0  0
    5.7986   -3.4123   -2.3175 C   0  0  0  0  0
    6.4930   -3.3946   -3.3314 O   0  0  0  0  0
    4.5340   -2.8667   -2.2086 N   0  0  0  0  0
    3.7316   -2.3739   -3.2597 C   0  0  0  0  0
    4.0149   -2.5824   -4.6129 C   0  0  0  0  0
    3.1724   -2.0752   -5.6170 C   0  0  0  0  0
    2.0354   -1.3401   -5.2475 C   0  0  0  0  0
    1.7274   -1.1261   -3.8965 C   0  0  0  0  0
    2.5753   -1.6646   -2.9131 C   0  0  0  0  0
    0.5133   -0.3268   -3.4865 C   0  0  0  0  0
   -0.3905   -1.0741   -2.7966 F   0  0  0  0  0
    0.8341    0.7175   -2.6738 F   0  0  0  0  0
   -0.1653    0.2109   -4.5369 F   0  0  0  0  0
    3.4786   -2.3048   -7.0790 C   0  0  0  0  0
    2.4399   -2.8944   -7.7347 F   0  0  0  0  0
    3.7242   -1.1415   -7.7425 F   0  0  0  0  0
    4.5589   -3.1010   -7.3013 F   0  0  0  0  0
    2.7196   -1.9998    1.4928 C   0  0  0  0  0
    1.6958   -1.2266    3.9524 H   0  0  0  0  0
    2.1860    0.3802    3.3358 H   0  0  0  0  0
    2.5124   -0.0835    5.0126 H   0  0  0  0  0
    7.3185   -2.3133    2.5494 H   0  0  0  0  0
    7.0525   -0.9647    4.5612 H   0  0  0  0  0
    4.8358   -0.1420    5.2369 H   0  0  0  0  0
    7.4558   -3.4303    0.6708 H   0  0  0  0  0
    6.8017   -2.0586   -0.2831 H   0  0  0  0  0
    7.2834   -4.5541   -1.3501 H   0  0  0  0  0
    4.6523   -5.4566   -1.1513 H   0  0  0  0  0
    5.9496   -5.9194   -0.0070 H   0  0  0  0  0
    4.1685   -2.7283   -1.2738 H   0  0  0  0  0
    4.8861   -3.1577   -4.9174 H   0  0  0  0  0
    1.3861   -0.9325   -6.0247 H   0  0  0  0  0
    2.3250   -1.5011   -1.8652 H   0  0  0  0  0
    2.9861   -2.2094    0.4553 H   0  0  0  0  0
    2.0987   -1.0991    1.4487 H   0  0  0  0  0
    2.1187   -2.8248    1.8850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 27  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 46  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3987046

>  <PubChem CID>
88954745

>  <Formula>
C21H18F6N2O2

>  <Molecular Weight>
444.377000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2CC(CC2=O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2CC(CC2=O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C21H18F6N2O2/c1-11-4-3-5-17(12(11)2)29-10-13(6-18(29)30)19(31)28-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27/h3-5,7-9,13H,6,10H2,1-2H3,(H,28,31)

>  <InChI Key>
AFGMZKYHEAHOIQ-UHFFFAOYSA-N

