
 CHEMBL3262885

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.2540    0.7617    5.0800 C   0  0  0  0  0
    3.2410    0.7269    3.6574 O   0  0  0  0  0
    3.8777    1.7636    3.0337 C   0  0  0  0  0
    4.9197    2.5164    3.5737 C   0  0  0  0  0
    5.4932    3.5569    2.8307 C   0  0  0  0  0
    5.0426    3.8468    1.5371 C   0  0  0  0  0
    3.9973    3.0828    1.0040 C   0  0  0  0  0
    3.4316    2.0402    1.7423 C   0  0  0  0  0
    5.6509    4.9600    0.7972 C   0  0  0  0  0
    5.8479    4.9295   -0.5278 C   0  0  0  0  0
    6.4960    6.0683   -1.2140 C   0  0  0  0  0
    6.0677    7.2084   -1.0724 O   0  0  0  0  0
    7.5518    5.7216   -2.0487 N   0  0  0  0  0
    8.4244    4.5696   -1.7563 C   0  0  0  0  0
    9.2051    4.0856   -2.9887 C   0  0  0  0  0
    9.8624    5.2075   -3.6681 N   0  0  0  0  0
    8.9193    6.2652   -4.0509 C   0  0  0  0  0
    8.1845    6.8062   -2.8157 C   0  0  0  0  0
   11.1855    5.5919   -3.4434 C   0  0  0  0  0
   11.5654    6.7553   -3.5673 O   0  0  0  0  0
   12.2026    4.5849   -3.0433 C   0  0  0  0  0
   13.1827    4.9676   -2.1191 C   0  0  0  0  0
   14.1870    4.0718   -1.7443 C   0  0  0  0  0
   14.2305    2.7822   -2.2943 C   0  0  0  0  0
   13.2568    2.4131   -3.2381 C   0  0  0  0  0
   12.2605    3.3150   -3.6259 C   0  0  0  0  0
   15.3048    1.7988   -1.8922 C   0  0  0  0  0
   14.7949    0.7173   -1.2404 F   0  0  0  0  0
   15.9862    1.3038   -2.9621 F   0  0  0  0  0
   16.2454    2.3267   -1.0608 F   0  0  0  0  0
    2.5464    0.0075    5.4377 H   0  0  0  0  0
    2.9233    1.7353    5.4588 H   0  0  0  0  0
    4.2428    0.5025    5.4699 H   0  0  0  0  0
    5.3148    2.3115    4.5630 H   0  0  0  0  0
    6.3045    4.1316    3.2726 H   0  0  0  0  0
    3.5976    3.2937    0.0155 H   0  0  0  0  0
    2.6226    1.4538    1.3142 H   0  0  0  0  0
    5.9747    5.8201    1.3803 H   0  0  0  0  0
    5.5677    4.0912   -1.1529 H   0  0  0  0  0
    7.8539    3.7322   -1.3461 H   0  0  0  0  0
    9.1224    4.8993   -0.9766 H   0  0  0  0  0
    9.9110    3.3189   -2.6701 H   0  0  0  0  0
    8.5171    3.6314   -3.7115 H   0  0  0  0  0
    9.4309    7.0775   -4.5768 H   0  0  0  0  0
    8.2010    5.8203   -4.7503 H   0  0  0  0  0
    8.8831    7.3160   -2.1411 H   0  0  0  0  0
    7.4254    7.5330   -3.1252 H   0  0  0  0  0
   13.1729    5.9727   -1.6996 H   0  0  0  0  0
   14.9428    4.3927   -1.0279 H   0  0  0  0  0
   13.2834    1.4207   -3.6875 H   0  0  0  0  0
   11.5432    3.0245   -4.3895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  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  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262885

>  <PubChem CID>
86579941

>  <Formula>
C22H21F3N2O3

>  <Molecular Weight>
418.416000

>  <IUPAC Name>
(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H21F3N2O3/c1-30-19-9-2-16(3-10-19)4-11-20(28)26-12-14-27(15-13-26)21(29)17-5-7-18(8-6-17)22(23,24)25/h2-11H,12-15H2,1H3/b11-4+

>  <InChI Key>
IJDOLSDVADCVOO-NYYWCZLTSA-N

