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DF3

Summary
Name:N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
Formula:C28 H24 F3 N3 O4 S
Formal charge:0
Formula weight:555.568 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.6.1N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02FC(F)(F)c1cccc(c1)C(=O)NCCn5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5
SMILES_CANONICALCACTVS3.352FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25
SMILESCACTVS3.352FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5
InChIInChI1.03InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35)
InChIKeyInChI1.03BNPQVUSGXCJYEF-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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