1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM338973 reference chebi:122896 formula C27H31F3N4O5 global charge 0 mol weight 548.562 InChIKey CWTFRDOIHJRUHI-PYTYSOFPSA-N InChI InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23-,25-/m0/s1 SMILES CN1CCN(C(=O)C[C@@H]2C[C@@H]3C4=C(C=CC(NC(=O)NC5=CC=C(C(F)(F)F)C=C5)=C4)O[C@@H]3[C@H](CO)O2)CC1 MNX internals InChI (mnx) InChI=1/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23-,25-/m0/s1 SMILES (mnx) [CH3:1][N:33]1[CH2:8][CH2:10][N:34]([C:24]([CH2:14][C@@H:19]2[CH2:13][C@@H:21]3[C:20]4=[C:22]([CH:7]=[CH:6][C:18]([N:32]=[C:26]([NH:31][C:17]5=[CH:5][CH:3]=[C:16]([C:27]([F:28])([F:29])[F:30])[CH:2]=[CH:4]5)[OH:37])=[CH:12]4)[O:39][C@@H:25]3[C@H:23]([CH2:15][OH:35])[O:38]2)=[O:36])[CH2:11][CH2:9]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0