
 CHEMBL549895

 57 59  0  0  0  0  0  0  0  0999 V2000
   12.1947    1.9650    2.3478 C   0  0  0  0  0
   11.2398    2.5132    3.4179 C   0  0  0  0  0
   10.2216    1.4388    3.8247 C   0  0  0  0  0
   12.0697    2.9033    4.6570 C   0  0  0  0  0
   10.4880    3.7629    2.9076 C   0  0  0  0  0
   10.4747    4.7964    3.5716 O   0  0  0  0  0
    9.8149    3.5823    1.7080 N   0  0  0  0  0
    8.9822    4.5190    1.0536 C   0  0  0  0  0
    8.7795    5.8231    1.4996 C   0  0  0  0  0
    7.8953    6.6942    0.8418 C   0  0  0  0  0
    7.1570    6.2687   -0.2790 C   0  0  0  0  0
    7.4212    4.9668   -0.7499 C   0  0  0  0  0
    8.3200    4.1069   -0.1025 C   0  0  0  0  0
    6.1987    7.0026   -1.0026 N   0  0  0  0  0
    6.7933    7.6960   -2.1691 C   0  0  0  0  0
    5.6788    8.2677   -3.0724 C   0  0  0  0  0
    4.7598    9.1194   -2.2998 N   0  0  0  0  0
    4.1374    8.3798   -1.1913 C   0  0  0  0  0
    5.2253    7.8325   -0.2419 C   0  0  0  0  0
    4.9915   10.4854   -2.0883 C   0  0  0  0  0
    4.6445   11.0778   -1.0670 O   0  0  0  0  0
    5.6877   11.2692   -3.1405 C   0  0  0  0  0
    5.3642   11.1087   -4.4931 C   0  0  0  0  0
    6.0663   11.8176   -5.4799 C   0  0  0  0  0
    7.0528   12.7357   -5.0841 C   0  0  0  0  0
    7.3368   12.9370   -3.7315 C   0  0  0  0  0
    6.6566   12.2035   -2.7617 C   0  0  0  0  0
    5.7929   11.5808   -6.9444 C   0  0  0  0  0
    5.4306   12.7133   -7.6035 F   0  0  0  0  0
    6.8850   11.0955   -7.5977 F   0  0  0  0  0
    4.7977   10.6778   -7.1698 F   0  0  0  0  0
    7.8729    8.3131    1.4583 Cl  0  0  0  0  0
   12.8137    2.7644    1.9255 H   0  0  0  0  0
   11.6555    1.4940    1.5193 H   0  0  0  0  0
   12.8641    1.2054    2.7676 H   0  0  0  0  0
    9.6235    1.0999    2.9718 H   0  0  0  0  0
    9.5226    1.8257    4.5760 H   0  0  0  0  0
   10.7207    0.5613    4.2504 H   0  0  0  0  0
   12.7935    3.6907    4.4135 H   0  0  0  0  0
   12.6262    2.0470    5.0526 H   0  0  0  0  0
   11.4309    3.2844    5.4624 H   0  0  0  0  0
    9.8761    2.6706    1.2742 H   0  0  0  0  0
    9.3095    6.2082    2.3646 H   0  0  0  0  0
    6.8948    4.6061   -1.6318 H   0  0  0  0  0
    8.4682    3.1112   -0.5106 H   0  0  0  0  0
    7.3945    7.0029   -2.7699 H   0  0  0  0  0
    7.4468    8.5083   -1.8287 H   0  0  0  0  0
    6.1426    8.8001   -3.9022 H   0  0  0  0  0
    5.0806    7.4520   -3.4970 H   0  0  0  0  0
    3.4436    9.0238   -0.6403 H   0  0  0  0  0
    3.5573    7.5565   -1.6248 H   0  0  0  0  0
    5.7073    8.6995    0.2117 H   0  0  0  0  0
    4.7534    7.2337    0.5454 H   0  0  0  0  0
    4.5751   10.4142   -4.7780 H   0  0  0  0  0
    7.6033   13.3025   -5.8346 H   0  0  0  0  0
    8.0920   13.6612   -3.4345 H   0  0  0  0  0
    6.8824   12.3583   -1.7056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549895

>  <PubChem CID>
45271522

>  <Formula>
C23H25ClF3N3O2

>  <Molecular Weight>
467.917000

>  <IUPAC Name>
N-[3-chloro-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)C(F)(F)F)Cl

>  <Isomeric SMILES>
CC(C)(C)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C23H25ClF3N3O2/c1-22(2,3)21(32)28-17-7-8-19(18(24)14-17)29-9-11-30(12-10-29)20(31)15-5-4-6-16(13-15)23(25,26)27/h4-8,13-14H,9-12H2,1-3H3,(H,28,32)

>  <InChI Key>
BHHRBLRONYLABD-UHFFFAOYSA-N

