
 CHEMBL211462

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.3430   -1.3689    1.1738 C   0  0  0  0  0
    3.8488   -1.3726    0.9011 C   0  0  0  0  0
    4.4236   -2.7111    1.3915 C   0  0  0  0  0
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    5.1933    1.5673   -4.6172 C   0  0  0  0  0
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    4.9822   -0.8264   -4.8478 C   0  0  0  0  0
    4.5031   -0.8669   -3.5301 C   0  0  0  0  0
    5.1408   -2.1038   -5.6329 C   0  0  0  0  0
    6.0172   -2.9676   -5.0512 F   0  0  0  0  0
    3.9693   -2.7875   -5.7555 F   0  0  0  0  0
    5.5954   -1.9112   -6.9031 F   0  0  0  0  0
    4.7744    2.7365   -2.4932 N   0  0  0  0  0
    3.4862    3.4664   -2.5848 C   0  0  0  0  0
    3.4691    4.6697   -1.6164 C   0  0  0  0  0
    4.6258    5.5581   -1.7907 N   0  0  0  0  0
    5.9222    4.8672   -1.8341 C   0  0  0  0  0
    5.9137    3.6582   -2.7857 C   0  0  0  0  0
    4.6239    6.9196   -1.4990 C   0  0  0  0  0
    5.6618    7.5794   -1.4641 O   0  0  0  0  0
    3.2682    7.5661   -1.2588 C   0  0  0  0  0
    3.3892    9.0496   -0.9069 C   0  0  0  0  0
    2.0319    9.6845   -0.7299 C   0  0  0  0  0
    1.4066   10.3463   -1.7943 C   0  0  0  0  0
    0.1379   10.9096   -1.6295 C   0  0  0  0  0
   -0.5165   10.8136   -0.4009 C   0  0  0  0  0
    0.0923   10.1551    0.6606 C   0  0  0  0  0
    1.3553    9.5945    0.4904 C   0  0  0  0  0
    1.9204    8.9487    1.5203 F   0  0  0  0  0
    2.3292    0.1466   -1.4129 N   0  0  0  0  0
    1.9224   -0.3647    1.0717 H   0  0  0  0  0
    2.1283   -1.6919    2.1990 H   0  0  0  0  0
    1.8111   -2.0456    0.4959 H   0  0  0  0  0
    4.3087   -0.5692    1.4882 H   0  0  0  0  0
    4.0338   -3.5495    0.8020 H   0  0  0  0  0
    4.1641   -2.8936    2.4405 H   0  0  0  0  0
    5.5156   -2.7216    1.3120 H   0  0  0  0  0
    3.8250   -2.0527   -1.1270 H   0  0  0  0  0
    5.3234   -1.2661   -0.6672 H   0  0  0  0  0
    4.1193    0.9683   -0.6747 H   0  0  0  0  0
    5.4417    2.5039   -5.1079 H   0  0  0  0  0
    5.6524    0.4898   -6.4203 H   0  0  0  0  0
    4.2149   -1.8419   -3.1413 H   0  0  0  0  0
    2.6439    2.8212   -2.3291 H   0  0  0  0  0
    3.3299    3.8254   -3.6106 H   0  0  0  0  0
    2.5341    5.2171   -1.7534 H   0  0  0  0  0
    3.5004    4.3194   -0.5778 H   0  0  0  0  0
    6.7113    5.5591   -2.1463 H   0  0  0  0  0
    6.1482    4.5444   -0.8123 H   0  0  0  0  0
    5.8351    4.0598   -3.8040 H   0  0  0  0  0
    6.8672    3.1243   -2.6971 H   0  0  0  0  0
    2.7695    7.0399   -0.4373 H   0  0  0  0  0
    2.6684    7.4515   -2.1690 H   0  0  0  0  0
    3.9437    9.5867   -1.6873 H   0  0  0  0  0
    3.9757    9.1786    0.0122 H   0  0  0  0  0
    1.9030   10.4299   -2.7586 H   0  0  0  0  0
   -0.3393   11.4242   -2.4603 H   0  0  0  0  0
   -1.5058   11.2553   -0.2748 H   0  0  0  0  0
   -0.4052   10.0706    1.6222 H   0  0  0  0  0
    2.0328   -0.6379   -1.9918 H   0  0  0  0  0
    2.0477    0.9824   -1.9132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 33  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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 24 25  1  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211462

>  <PubChem CID>
44415369

>  <Formula>
C25H31F4N3O

>  <Molecular Weight>
465.537000

>  <IUPAC Name>
1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)CCC3=CC=CC=C3F)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)CCC3=CC=CC=C3F)N

>  <InChI Std. ID>
InChI=1S/C25H31F4N3O/c1-17(2)15-22(30)20-16-19(25(27,28)29)8-9-23(20)31-11-13-32(14-12-31)24(33)10-7-18-5-3-4-6-21(18)26/h3-6,8-9,16-17,22H,7,10-15,30H2,1-2H3/t22-/m0/s1

>  <InChI Key>
AKQUFOFELDSFGJ-QFIPXVFZSA-N

