44144189 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 53 54 55 56 57 58 59 60 61 16 9 9 9 8 8 8 8 8 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 31 31 31 32 32 33 33 34 34 35 35 36 36 5 6 18 22 38 38 38 25 30 37 38 12 13 17 30 31 55 14 39 40 15 41 42 16 43 44 16 45 46 47 48 19 21 19 20 49 24 25 24 50 23 27 25 26 51 28 30 29 52 29 53 54 32 56 57 33 34 35 58 36 59 37 60 37 61 2 2 1 1 1 1 1 2 2 1 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 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 53 54 55 56 57 58 59 60 61 7.2622 13.2768 14.2883 12.2884 7.7622 6.7622 7.2622 8.1388 13.2999 3.732 9.8707 2.8641 3.7359 2 2.8718 2.0038 4.5961 6.3961 5.5022 6.3961 4.5961 8.1282 8.1282 5.5022 7.2622 9.0221 9.0221 9.9282 9.9282 9.0106 9.8592 10.7194 11.5911 10.7078 12.4513 11.568 12.4397 13.2884 3.2608 2.4637 3.9502 4.346 1.7857 1.3898 2.4751 3.2722 1.3929 1.794 5.5094 4.0604 5.5094 9.015 10.4639 10.4639 10.4112 9.6404 9.2499 11.5983 10.1673 12.9918 11.5608 -3.5284 5.0559 4.0675 4.0444 -4.3944 -4.3944 -0.5284 -0.0039 3.056 -3.5526 0.0162 -3.0559 -4.5526 -3.5592 -5.0559 -4.5592 -3.0492 -3.0284 -3.5631 -2.0284 -2.0076 -3.0284 -2.0284 -1.4938 -1.5284 -1.4938 -3.5631 -2.0076 -3.0492 -0.4938 1.0161 1.5261 1.0361 2.526 1.5461 3.036 2.546 4.056 -2.5794 -2.5825 -5.1343 -4.4425 -2.9774 -3.6692 -5.5324 -5.5293 -4.4539 -5.1426 -4.183 -1.6955 -0.8738 -4.183 -1.6955 -3.3613 -0.2876 1.5962 0.9014 0.4162 2.8298 1.2423 3.656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 20 21 22 22 23 26 27 28 32 32 33 34 35 36 19 21 19 20 24 24 23 27 26 28 29 29 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39804000000000000000000000000000000000003C68C1020000000000915000001F04100000000C0CC1D81430C783C0040A8802A5525070C20800252A100888990E6CC80C2632E4B59B84312C64C611E8E9879DD9C29EA8000080201400005000010040280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-trioxo-6-(1-piperidyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-trioxo-6-(1-piperidinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-thioxanthenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-trioxo-6-piperidin-1-yl-<I>N</I>-[[4-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-trioxo-6-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-tris(oxidanylidene)-6-piperidin-1-yl-N-[[4-(trifluoromethyloxy)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9,10,10-triketo-6-piperidino-N-[4-(trifluoromethoxy)benzyl]thioxanthene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H23F3N2O5S/c28-27(29,30)37-19-10-7-17(8-11-19)16-31-26(34)21-5-4-6-22-24(21)25(33)20-12-9-18(15-23(20)38(22,35)36)32-13-2-1-3-14-32/h4-12,15H,1-3,13-14,16H2,(H,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ILMCKVANSPMARK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.12797750 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H23F3N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=CC=C(C=C5)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=CC=C(C=C5)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.12797750 38 0 0 0 0 0 0 0 1 -1