
 CHEMBL67602

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.5686   -1.0765    0.5055 C   0  0  0  0  0
    2.0524   -1.1876   -0.9342 C   0  0  0  0  0
    3.2293   -1.2287   -1.9312 C   0  0  0  0  0
    2.8321   -1.2602   -3.4082 C   0  0  0  0  0
    2.0546   -0.0207   -3.8173 C   0  0  0  0  0
    2.6338    0.9854   -4.2077 O   0  0  0  0  0
    0.6921   -0.1800   -3.6385 N   0  0  0  0  0
   -0.3233    0.7730   -3.8449 C   0  0  0  0  0
   -0.1069    2.0546   -4.3525 C   0  0  0  0  0
   -1.1722    2.9551   -4.4892 C   0  0  0  0  0
   -2.4732    2.5873   -4.1209 C   0  0  0  0  0
   -2.6905    1.2910   -3.6350 C   0  0  0  0  0
   -1.6258    0.3953   -3.4988 C   0  0  0  0  0
   -3.6288    3.5500   -4.2417 C   0  0  0  0  0
   -4.5292    3.1652   -5.1882 F   0  0  0  0  0
   -4.3351    3.6605   -3.0811 F   0  0  0  0  0
   -3.2564    4.8177   -4.5715 F   0  0  0  0  0
    1.0708   -2.2789   -1.1170 N   0  0  0  0  0
    1.6070   -3.6203   -0.8176 C   0  0  0  0  0
    0.5102   -4.6952   -0.9241 C   0  0  0  0  0
    0.9859   -6.0669   -0.5694 C   0  0  0  0  0
    2.1874   -6.5686   -0.1106 C   0  0  0  0  0
    2.1174   -7.9235    0.0793 N   0  0  0  0  0
    0.8946   -8.2583   -0.2560 C   0  0  0  0  0
    0.1708   -7.1716   -0.6551 N   0  0  0  0  0
    1.7395   -1.0710    1.2215 H   0  0  0  0  0
    3.1207   -0.1392    0.6375 H   0  0  0  0  0
    3.2471   -1.8945    0.7668 H   0  0  0  0  0
    1.4988   -0.2585   -1.1142 H   0  0  0  0  0
    3.8674   -2.0966   -1.7242 H   0  0  0  0  0
    3.8571   -0.3441   -1.7609 H   0  0  0  0  0
    2.2573   -2.1620   -3.6477 H   0  0  0  0  0
    3.7341   -1.3029   -4.0307 H   0  0  0  0  0
    0.4053   -1.0601   -3.2173 H   0  0  0  0  0
    0.8833    2.3905   -4.6473 H   0  0  0  0  0
   -0.9713    3.9520   -4.8804 H   0  0  0  0  0
   -3.6935    0.9752   -3.3516 H   0  0  0  0  0
   -1.8286   -0.5996   -3.1103 H   0  0  0  0  0
    0.2975   -2.1055   -0.4694 H   0  0  0  0  0
    2.0161   -3.6485    0.1981 H   0  0  0  0  0
    2.4147   -3.8681   -1.5150 H   0  0  0  0  0
    0.1102   -4.7088   -1.9458 H   0  0  0  0  0
   -0.3210   -4.4357   -0.2553 H   0  0  0  0  0
    3.1034   -6.0301    0.0977 H   0  0  0  0  0
    0.4812   -9.2579   -0.2303 H   0  0  0  0  0
   -0.7938   -7.1866   -0.9564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67602

>  <PubChem CID>
13974541

>  <Formula>
C17H21F3N4O

>  <Molecular Weight>
354.377000

>  <IUPAC Name>
4-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC(CCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C17H21F3N4O/c1-12(22-9-8-15-10-21-11-23-15)2-7-16(25)24-14-5-3-13(4-6-14)17(18,19)20/h3-6,10-12,22H,2,7-9H2,1H3,(H,21,23)(H,24,25)

>  <InChI Key>
PSYDAFYPUVMSLN-UHFFFAOYSA-N

