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2RU

概要
表記:1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
組成式:C17 H22 F3 N3 O2
電荷:0
化学式量:357.371 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits1.7.61-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F)F)CC2)C(C)C
InChIInChI1.03InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)
InChIKeyInChI1.03KKMHGEIPUCNGMV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
SMILESCACTVS3.385CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F

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件を2024-07-10に公開中

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