56947225 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 16 16 9 9 9 9 9 9 8 8 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 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 2 3 4 5 6 7 8 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 27 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 39 39 40 40 41 41 42 42 9 10 14 23 28 32 44 44 44 45 45 45 22 38 44 43 45 17 20 22 28 55 28 31 18 22 46 19 47 48 21 49 50 21 51 52 53 54 24 25 26 56 27 57 29 58 29 59 30 33 34 32 35 60 36 61 37 62 39 40 38 63 38 64 41 65 42 66 43 67 43 68 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 17 14 22 18 46 2 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 12.3451 8.7765 14.0772 12.7112 13.7112 2.5068 2 3.8271 13.3451 11.3451 10.6131 12.3451 3.3203 12.3451 9.7471 7.9675 11.4791 11.4791 12.3451 13.2112 13.2112 10.6131 12.3451 11.4791 13.2112 11.4791 13.2112 8.881 12.3451 12.3451 7.2984 7.7984 11.4791 13.2112 6.3038 11.4791 13.2112 12.3451 5.8971 5.7161 4.9026 4.7215 4.3148 13.2112 2.9136 11.4791 11.2671 10.8685 12.7437 11.9466 13.4232 13.8218 13.8218 13.4232 9.7471 10.9422 13.7481 10.9422 13.7481 7.5462 10.9422 13.7481 10.9422 13.7481 6.2615 5.9682 4.6504 4.3571 2.683 2.6885 -5.317 -5.683 -3.951 5.5918 4.2715 5.085 2.683 2.683 2.683 -4.317 3.7647 3.683 4.183 4.0898 4.183 5.183 5.683 4.183 5.183 3.683 1.683 1.183 1.183 0.183 0.183 3.683 -0.317 -1.317 3.3466 2.4806 -1.817 -1.817 3.4511 -2.817 -2.817 -3.317 4.3647 2.6421 4.4692 2.7466 3.6602 -4.817 4.6783 3.563 5.7656 5.0754 6.158 6.158 3.6004 4.2907 5.0754 5.7656 4.803 1.493 1.493 -0.127 -0.127 1.9142 -1.507 -1.507 -3.127 -3.127 4.8663 2.0757 5.0356 2.245 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 16 16 17 23 23 24 25 26 27 30 30 31 33 34 35 35 36 37 39 40 41 42 28 32 28 31 22 24 25 26 27 29 29 33 34 32 36 37 39 40 38 38 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39C06000000000000000000000000001600000003C60C100000000000001D400001F04104000000C2CC5DE14B19792C8140AAC0325727470C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8F30EB0000000000000006000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-2-thiazolyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-<I>N</I>-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[4-[4-(trifluoromethyloxy)phenyl]phenyl]sulfonyl-N-[4-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H23F6N3O5S2/c30-28(31,32)42-21-10-4-18(5-11-21)19-8-14-23(15-9-19)45(40,41)38-16-2-1-3-25(38)26(39)37-27-36-24(17-44-27)20-6-12-22(13-7-20)43-29(33,34)35/h4-15,17,25H,1-3,16H2,(H,36,37,39)/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RAAAKQSNBOWGST-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.09833216 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H23F6N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN([C@H](C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.09833216 45 1 1 0 0 0 0 0 1 -1