
 CHEMBL455643

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL455643

>  <PubChem CID>
11635364

>  <Formula>
C27H33F3N2O5S

>  <Molecular Weight>
554.625000

>  <IUPAC Name>
(2R,3S)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylbutanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)C(CCC3)NC(=O)C(C(CS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)O)O

>  <Isomeric SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)[C@@H](CCC3)NC(=O)[C@@H]([C@@H](CS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)O)O

>  <InChI Std. ID>
InChI=1S/C27H33F3N2O5S/c28-27(29,30)20-8-10-21(11-9-20)38(36,37)17-24(33)25(34)26(35)31-23-6-4-5-19-15-18(7-12-22(19)23)16-32-13-2-1-3-14-32/h7-12,15,23-25,33-34H,1-6,13-14,16-17H2,(H,31,35)/t23-,24-,25-/m1/s1

>  <InChI Key>
ZRLUSHCQXOZUBC-UBFVSLLYSA-N

