EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:97837 - 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide

ChEBI IDCHEBI:97837
ChEBI Name2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide
Stars
DownloadsMolfile
FormulaC28H27F3N4O5
Net Charge0
Average Mass556.541
Monoisotopic Mass556.19335
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1
InChIInChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m1/s1
InChIKeyIMICHJYMUCZKDW-GRTAZNFBSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide (CHEBI:97837) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-9216LINCS