
 Ro-1104253

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M  END

>  <Chemical Name>
Ro-1104253

>  <PubChem CID>
44298780

>  <Formula>
C20H26F4N4O5

>  <Molecular Weight>
478.445000

>  <IUPAC Name>
(5R,6S)-3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1(C(NC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F)O)O

>  <Isomeric SMILES>
C[C@]1([C@@H](NC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F)O)O

>  <InChI Std. ID>
InChI=1S/C20H26F4N4O5/c1-19(32)16(29)25-18(31)28(17(19)30)6-2-5-26-7-9-27(10-8-26)14-4-3-13(21)11-15(14)33-12-20(22,23)24/h3-4,11,16,29,32H,2,5-10,12H2,1H3,(H,25,31)/t16-,19+/m0/s1

>  <InChI Key>
CFECXSNWRXZHNR-QFBILLFUSA-N

