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1M9

Summary
Name:2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
Formula:C25 H28 F3 N O4
Formal charge:0
Formula weight:463.489 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
OpenEye OEToolkits1.7.62-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
InChIInChI1.03InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-
InChIKeyInChI1.03ZPYBKNRAVNWEQX-QAQDUYKDSA-N
SMILES_CANONICALCACTVS3.370CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
SMILESCACTVS3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C
SMILESOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C

222415

數據於2024-07-10公開中

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