
 CHEMBL446086

 92 96  0  0  0  0  0  0  0  0999 V2000
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   -2.4393   11.5062    2.4601 H   0  0  0  0  0
   -2.6379    9.1797    3.2417 H   0  0  0  0  0
  1  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL446086

>  <PubChem CID>
44577898

>  <Formula>
C36H47FN4O4

>  <Molecular Weight>
618.794000

>  <IUPAC Name>
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCC3CCN(CC3)CC4CCOCC4)NC(=O)C=CC5=CC(=CC=C5)F

>  <Isomeric SMILES>
C1CCC(C1)(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCC3CCN(CC3)CC4CCOCC4)NC(=O)/C=C/C5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C36H47FN4O4/c37-31-10-6-9-28(23-31)11-12-33(42)40-36(17-4-5-18-36)35(44)39-32(24-27-7-2-1-3-8-27)34(43)38-25-29-13-19-41(20-14-29)26-30-15-21-45-22-16-30/h1-3,6-12,23,29-30,32H,4-5,13-22,24-26H2,(H,38,43)(H,39,44)(H,40,42)/b12-11+/t32-/m1/s1

>  <InChI Key>
KKZRKZNMXQNBRI-AVUDXHPJSA-N

