
 MLS000834357

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M  END

>  <Chemical Name>
MLS000834357

>  <PubChem CID>
16195787

>  <Formula>
C28H32F3NO4

>  <Molecular Weight>
503.562000

>  <IUPAC Name>
azocan-1-yl-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl]methanone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCCN(CCC1)C(=O)C2=CC(CC(O2)OCC3=CC=C(C=C3)CO)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CCCN(CCC1)C(=O)C2=C[C@@H](C[C@@H](O2)OCC3=CC=C(C=C3)CO)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H32F3NO4/c29-28(30,31)24-12-10-22(11-13-24)23-16-25(27(34)32-14-4-2-1-3-5-15-32)36-26(17-23)35-19-21-8-6-20(18-33)7-9-21/h6-13,16,23,26,33H,1-5,14-15,17-19H2/t23-,26+/m0/s1

>  <InChI Key>
ABOLDSLNPDUTTK-JYFHCDHNSA-N

