44144222 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 62 63 64 65 66 67 68 69 70 71 72 73 16 9 9 9 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 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 1 1 1 1 1 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 34 34 35 37 37 37 38 38 39 39 40 40 41 41 42 42 43 5 6 20 26 44 44 44 28 36 14 15 17 36 37 67 12 13 16 45 14 46 47 15 48 49 50 51 52 53 18 54 55 19 21 24 25 20 56 22 23 57 23 28 58 30 59 31 60 27 32 28 29 34 36 33 61 33 62 35 63 64 35 65 66 38 68 69 39 40 41 70 42 71 43 44 43 72 73 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 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 62 63 64 65 66 67 68 69 70 71 72 73 10.7262 15.0089 16.0204 14.0206 11.2262 10.2262 10.7262 11.6029 7.1961 13.3348 5.4679 5.4641 6.3359 6.3282 7.2 4.6038 8.0602 3.7359 8.9663 9.8602 8.0602 9.8602 8.9663 2.8718 3.732 11.5923 11.5923 10.7262 12.4862 2.0038 2.8641 12.4862 2 13.3923 13.3923 12.4746 13.3233 14.1835 14.1719 15.0552 15.0321 15.9154 15.9038 15.0205 5.4703 5.2498 4.8539 5.9392 6.7362 6.7249 5.9278 7.4143 7.8101 4.2071 5.0042 8.9734 7.5245 8.9734 2.8742 4.2678 1.4681 2.8617 12.479 1.4619 13.928 13.928 13.8753 13.1045 12.714 13.6314 15.0624 16.4559 16.4371 -3.5117 5.0526 4.0642 4.041 -4.3778 -4.3778 -0.5117 0.0128 -3.5359 0.0329 -4.5425 -3.5426 -5.0392 -3.0392 -4.5359 -5.0459 -3.0325 -4.5492 -3.5464 -3.0117 -1.9909 -2.0117 -1.4771 -5.0526 -3.5492 -3.0117 -2.0117 -1.5117 -1.4771 -4.5559 -3.0526 -3.5464 -3.5559 -1.9909 -3.0325 -0.4771 1.0328 1.5428 2.5427 1.0528 3.0527 1.5628 2.5627 4.0526 -5.1625 -2.9608 -3.6526 -5.5157 -5.5126 -2.5627 -2.5658 -5.1176 -4.4258 -5.5224 -5.5193 -4.1663 -1.6788 -0.8571 -5.6725 -3.2372 -4.868 -2.4326 -4.1663 -3.248 -1.6788 -3.3446 -0.2709 1.6129 0.9181 2.8465 0.4329 1.259 2.8789 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 22 24 25 26 26 27 29 30 31 32 34 38 38 39 40 41 42 19 21 24 25 20 22 23 23 30 31 27 32 29 34 33 33 35 35 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F39804000000000000000000000000000000000003C68C1820000000000915400001F04100000000D0CC1D81430C183C0000A8802A5525070C20000250A100888990864C8082032E0959184210C608600E8C9871D89C09E88000280201400001000050040280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzyl-1-piperidyl)-9,10,10-trioxo-N-[[3-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,10,10-trioxo-6-[4-(phenylmethyl)-1-piperidinyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1-thioxanthenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-<I>N</I>-[[3-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-N-[[3-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,10,10-tris(oxidanylidene)-6-[4-(phenylmethyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidino)-9,10,10-triketo-N-[3-(trifluoromethyl)benzyl]thioxanthene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H29F3N2O4S/c35-34(36,37)25-9-4-8-24(19-25)21-38-33(41)28-10-5-11-29-31(28)32(40)27-13-12-26(20-30(27)44(29,42)43)39-16-14-23(15-17-39)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,38,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WRIAYMHIJAXFSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.18001307 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H29F3N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC(=CC=C6)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC(=CC=C6)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 618.18001307 44 0 0 0 0 0 0 0 1 -1