70137994 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 17 9 9 9 8 8 8 8 8 8 8 8 8 7 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 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 12 -1 18 1 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 34 35 35 35 36 36 37 39 39 40 40 40 41 41 41 42 43 43 44 45 48 48 48 49 49 49 42 47 47 47 25 26 32 39 35 38 46 48 38 46 18 18 19 25 26 25 27 28 26 27 27 29 30 33 20 21 50 22 51 52 23 53 54 24 55 56 24 57 58 59 60 61 62 63 64 65 66 67 68 69 33 34 38 34 36 37 70 41 46 71 37 72 73 42 43 44 45 47 74 75 76 44 45 77 78 79 49 80 81 82 83 84 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 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 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 35 8 41 46 71 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 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 12.0632 10.3312 11.3312 9.3312 0.5369 4.001 10.3312 9.4651 10.3312 7.7331 11.1972 6.001 6.8671 2.269 1.403 3.135 2.269 6.8671 2.269 3.135 1.403 3.135 1.403 2.269 1.403 3.135 2.269 0.5369 3.135 1.403 8.5991 9.4651 7.7331 9.4651 9.4651 8.5991 7.7331 8.5991 10.3312 10.3312 8.5991 11.1972 9.4651 11.1972 9.4651 10.3312 10.3312 11.1972 11.1972 1.732 3.3471 3.7456 0.7924 1.1909 3.7456 3.3471 1.1909 0.7924 2.6675 1.8705 0.2269 0 0.8469 2.825 3.672 3.445 1.093 0.866 1.713 10.0021 10.0021 8.5991 7.1962 8.9091 8.0622 8.2891 8.9282 11.7341 8.9282 11.4092 11.8078 11.8172 11.1972 10.5772 4 0 1 1 6.841 6.841 5 8.5 11 8.5 9.5 6.5 8 6.841 5.341 5.341 3.841 7 7.841 8.341 8.341 9.341 9.341 9.841 6.341 6.341 4.841 4.841 3.341 3.341 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 10 3.5 3.5 2.5 2.5 10 1 11.5 12.5 7.531 7.7584 8.4487 8.4487 7.7584 9.2333 9.9236 9.9236 9.2333 10.3159 10.3159 5.3779 4.531 4.3041 2.8041 3.031 3.8779 3.8779 3.031 2.8041 6.81 9.19 4.38 5.19 10.5369 10.31 9.4631 3.81 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 14 14 15 15 16 16 31 31 32 32 33 35 36 39 39 40 40 42 43 25 26 25 27 26 27 33 34 34 36 37 41 37 42 43 44 45 44 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBD800400000000000000000000000000000000003060C1000000000000014000001F02040000000C3EE1983633CE83104400A90224D27F028208012427402988014E6FCA8D263B85B79F8639A0EEC7330AE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;3-cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClF3NO7.C12H20N4O2/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h4-10H,3H2,1-2H3;9H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UQZOBBVFENCVQC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 713.2075399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H35ClF3N5O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 714.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 713.2075399 49 1 0 1 0 0 0 0 2 -1