46902917 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 74 75 76 77 78 79 80 81 82 83 84 85 9 9 9 9 9 9 8 8 8 8 8 8 8 7 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 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 1 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 32 33 33 34 34 35 35 36 37 38 39 39 39 40 41 41 43 44 45 45 46 46 47 48 48 48 49 49 49 50 30 30 30 50 50 50 32 40 41 37 48 44 49 42 51 85 51 18 19 22 20 21 23 31 32 70 36 42 74 20 52 53 21 54 55 56 57 58 59 24 60 61 25 62 63 26 27 64 65 66 28 30 29 67 31 68 31 69 33 34 35 36 71 37 72 38 38 73 40 43 45 44 42 43 75 46 47 76 47 77 78 79 80 81 82 83 84 51 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 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 74 75 76 77 78 79 80 81 82 83 84 85 12.2988 13.2988 12.2988 5.4479 5.0819 6.4479 7.7988 3.2152 8.2988 1.403 5.2988 7.68 6.814 10.7988 9.7988 9.2988 5.2988 9.7988 11.2988 9.2988 10.7988 11.2988 9.2988 10.7988 9.7988 11.2988 9.7988 10.7988 9.2988 12.2988 9.7988 8.2988 7.7988 6.7988 8.2988 6.2988 7.7988 6.7988 2.269 2.269 3.7988 4.7988 3.2152 1.403 1.403 0.5369 0.5369 9.2988 0.5369 5.9479 6.814 9.2162 9.9065 11.7738 11.7738 8.8239 8.8239 11.3814 10.6912 11.7738 11.7738 8.8239 8.8239 10.3358 10.1088 9.2619 9.4888 11.1088 8.6788 9.6088 6.4888 8.9188 6.4888 4.9888 3.4078 1.403 0 0 9.2988 9.9188 9.2988 0.2269 0 0.8469 8.2169 10.7322 11.7322 12.7322 1.732 0.366 0 10.8662 6.5974 6.5361 5.4021 6.5361 0.866 2.366 14.3303 16.0623 10.0002 8.2681 14.3303 15.1963 15.1963 16.0623 13.4643 16.9284 12.5982 17.7944 11.7322 12.5982 10.8662 11.7322 11.7322 10.8662 10.0002 9.1341 9.1341 8.2681 8.2681 7.4021 7.4021 7.9021 6.9021 7.4021 7.4021 8.2068 6.4021 8.4021 6.9021 7.9021 6.5361 4.9021 0.866 1.366 14.1182 13.7197 14.7978 15.5948 15.5948 14.7978 16.2744 16.6729 13.0657 13.8628 17.3269 16.5298 17.4844 18.3313 18.1044 13.1352 10.3292 11.7322 9.4632 9.6711 8.2681 6.8652 8.805 8.7961 9.0221 6.5921 8.2121 5.9161 6.5361 7.1561 5.439 4.5921 4.3652 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 24 24 26 27 28 29 33 33 34 35 36 37 39 39 39 40 41 44 45 46 40 41 26 27 28 29 31 31 34 35 36 37 38 38 40 43 45 44 43 46 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9C00000000000000000000000000001200000003C60C100000000004801F400001F00100800000C0CC1981632CEC3C006408802A5D25802820800252200088801CEECC80F6632C4B5BF97392AE6D419DAE987BEFFBFEE88000142001840001000028400308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-5-methoxyphenyl]-7-methoxy-2-benzofurancarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-1-benzofuran-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-coumarilamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H33F3N4O5.C2HF3O2/c1-4-38-10-12-39(13-11-38)19-21-8-9-23(18-26(21)32(33,34)35)36-30(40)22-14-24(17-25(15-22)42-2)37-31(41)28-16-20-6-5-7-27(43-3)29(20)44-28;3-2(4,5)1(6)7/h5-9,14-18H,4,10-13,19H2,1-3H3,(H,36,40)(H,37,41);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CKTCDUHRTUPPMH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.23316841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H34F6N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4=CC5=C(O4)C(=CC=C5)OC)C(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4=CC5=C(O4)C(=CC=C5)OC)C(F)(F)F.C(=O)(C(F)(F)F)O 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 2021.05.07 724.23316841 51 0 0 0 0 0 0 0 2 -1