2961810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 30 33 33 33 19 22 18 20 12 13 14 18 20 21 19 23 15 16 19 34 17 18 35 15 36 37 16 38 39 40 41 42 43 20 44 45 24 25 23 26 27 28 46 29 47 31 48 32 49 30 33 30 50 32 51 52 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 12 8 17 18 35 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 14.0368 15.1594 13.8391 14.6526 4.6783 9.5406 11.6097 8.2619 10.8007 4.6783 6.2619 9.2619 7.7619 7.7619 6.7619 6.7619 9.8497 9.8497 5.2619 10.8007 11.6097 3.732 3.732 12.5233 11.5052 2.866 2.866 13.3323 12.3142 13.2278 2 2 14.2458 5.9519 8.9804 8.3445 7.6542 7.6542 8.3445 6.8695 6.1793 6.1793 6.8695 9.3127 10.1018 12.5881 10.9388 2.866 2.866 12.2494 1.4631 1.4631 1.9695 -0.4263 -0.9331 0.894 -0.0769 0.8784 -1.9695 -0.8817 -0.3817 -1.6864 -0.8817 -0.8817 -0.0157 -1.7477 -0.0157 -1.7477 -1.6907 -0.0727 -0.8817 -1.3817 0.2061 -0.3817 -1.3817 -0.2006 1.2006 0.1183 -1.8817 0.3872 1.7884 1.3817 -0.3817 -1.3817 -0.0196 -0.3447 -0.3293 0.1964 0.5949 -2.3583 -1.9598 0.5949 0.1964 -1.9598 -2.3583 -2.0007 -2.2571 -0.8172 1.4528 0.7383 -2.5017 2.405 -0.0717 -1.6917 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 10 10 12 21 21 22 22 23 24 25 26 27 28 29 31 19 22 19 23 8 24 25 23 26 27 28 29 31 32 30 30 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 761 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180040000000000000000000000000162C000003C608000000000005801F400001F02000000000D2EC19E3430C6B3081440A803A57254048288202F6720089821BF6ED80E66BAC5F7BB9F3928E4C431D8E987BDC8000E00004040000110000000808000022000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)-1-piperidyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzoxazol-2-yl)piperidino]-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19ClF3N3O3/c24-16-6-5-14(11-15(16)23(25,26)27)30-20(31)12-18(22(30)32)29-9-7-13(8-10-29)21-28-17-3-1-2-4-19(17)33-21/h1-6,11,13,18H,7-10,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXPQRKASESPIBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1067037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19ClF3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=CC=CC=C3O2)C4CC(=O)N(C4=O)C5=CC(=C(C=C5)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=CC=CC=C3O2)C4CC(=O)N(C4=O)C5=CC(=C(C=C5)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1067037 33 1 0 1 0 0 0 0 1 -1