70138638 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 86 35 17 9 9 9 8 8 8 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 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 1 1 12 -1 15 1 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 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 17 42 47 47 47 22 32 39 35 38 46 48 38 46 15 15 18 22 60 33 17 19 20 21 22 50 23 24 25 51 52 53 54 55 56 57 58 59 26 27 61 62 63 64 65 66 28 67 29 68 30 69 30 70 71 33 34 38 34 36 37 72 41 46 73 37 74 75 42 43 44 45 47 76 77 78 44 45 79 80 81 49 82 83 84 85 86 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 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 1 1 1 1 1 1 1 2 1 2 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 17 1 16 22 50 3 1 35 8 41 46 73 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 85 86 9.6822 6.0622 4.3301 5.3301 3.3301 11.4142 4.3301 3.4641 4.3301 1.732 5.1962 0 0.866 9.6822 0.866 11.4142 10.5482 9.6822 12.2803 10.9142 11.9142 10.5482 9.6822 10.6822 8.6822 10.5482 8.8162 10.5482 8.8162 9.6822 2.5981 3.4641 1.732 3.4641 3.4641 2.5981 1.732 2.5981 4.3301 4.3301 2.5981 5.1962 3.4641 5.1962 3.4641 4.3301 4.3301 5.1962 5.1962 10.5482 12.5903 12.8172 11.9703 11.4512 10.6042 10.3773 11.3773 12.2242 12.4512 9.1452 10.6822 11.3022 10.6822 8.6822 8.0622 8.6822 11.0851 8.2792 11.0851 8.2792 9.6822 4.001 2.9272 2.5981 1.1951 2.9081 2.0611 2.2881 2.9272 5.7331 2.9272 5.4082 5.8067 5.8162 5.1962 4.5762 9.1685 4 0 1 1 7.1685 5 8.5 11 8.5 9.5 6.5 8 7.1685 7 9.1685 8.6685 6.1685 9.6685 10.0345 8.3025 7.6685 5.1685 6.1685 6.1685 4.6685 4.6685 3.6685 3.6685 3.1685 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 9.2885 9.1316 9.9785 10.2055 10.3445 10.5715 9.7245 7.9925 7.7656 8.6125 7.4785 5.5485 6.1685 6.7885 6.7885 6.1685 5.5485 4.9785 4.9785 3.3585 3.3585 2.5485 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 3 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 17 23 23 26 27 28 29 31 31 32 32 33 35 36 39 39 40 40 42 43 1 26 27 28 29 30 30 33 34 34 36 37 41 37 42 43 44 45 44 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 945 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3D800410000000000000000000000000000000003060C0000000000000015000001F0254000001CE9EA1983232CE82D04400890225D25B02820800242740288801466FEA2D263B85B79F8639A8E6D4118AE9C7FAC8F08FA0400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-3,3-dimethyl-N-(1-methyl-1-phenyl-ethyl)butanamide;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-3,3-dimethyl-<I>N</I>-(2-phenylpropan-2-yl)butanamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromanyl-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-N-cumyl-3,3-dimethyl-butyramide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C15H22BrNO/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(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h4-10H,3H2,1-2H3;6-10,12H,1-5H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UAPKUANPUSHGGT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 772.13739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37BrClF3N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 774.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-].CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-].CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 772.13739 49 2 0 2 0 0 0 0 2 -1