
 CHEMBL1683055

 69 72  0  0  0  0  0  0  0  0999 V2000
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   -0.1527    0.2846    0.2000 H   0  0  0  0  0
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    0.6855    0.3312   -2.2059 H   0  0  0  0  0
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    0.9034    2.1434    0.1611 H   0  0  0  0  0
    1.5999    2.5795   -1.3948 H   0  0  0  0  0
    3.4672    3.7047   -0.2810 H   0  0  0  0  0
    2.0298    4.1885    0.6313 H   0  0  0  0  0
    2.3998    2.5325    2.3368 H   0  0  0  0  0
    4.5128    0.9693    1.0031 H   0  0  0  0  0
    3.0597    0.4319    1.8167 H   0  0  0  0  0
    5.1364    3.1266    1.4324 H   0  0  0  0  0
    3.8833    5.1722    1.8101 H   0  0  0  0  0
    2.3990    4.2550    3.7048 H   0  0  0  0  0
    3.2309    5.7662    4.0346 H   0  0  0  0  0
    3.4246    4.2817    5.9724 H   0  0  0  0  0
    4.1811    3.0117    5.0060 H   0  0  0  0  0
    6.4203    3.4166    4.1560 H   0  0  0  0  0
    7.1714    4.9735    4.5132 H   0  0  0  0  0
    5.6061    6.1773    3.0840 H   0  0  0  0  0
    6.3875    4.9152    2.1369 H   0  0  0  0  0
    5.6452    1.0518   -3.2547 H   0  0  0  0  0
    4.8970   -0.5200   -3.5331 H   0  0  0  0  0
    7.3813   -0.7058   -3.7678 H   0  0  0  0  0
    7.6037    0.0758   -2.2293 H   0  0  0  0  0
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    5.6578   -6.4971   -4.4244 H   0  0  0  0  0
    6.8022   -4.3262   -0.9110 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
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  3 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1683055

>  <PubChem CID>
11669935

>  <Formula>
C25H36F3N3O2

>  <Molecular Weight>
467.577000

>  <IUPAC Name>
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1(CCC(C1)NC2CCOCC2)C(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2)C(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H36F3N3O2/c1-18(2)24(9-6-21(17-24)29-20-7-14-33-15-8-20)23(32)31-12-10-30(11-13-31)22-5-3-4-19(16-22)25(26,27)28/h3-5,16,18,20-21,29H,6-15,17H2,1-2H3/t21-,24+/m1/s1

>  <InChI Key>
AOPWQMZXHFQASV-QPPBQGQZSA-N

