53383325 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 9 9 9 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 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 31 31 33 33 33 34 34 34 35 35 36 37 37 38 32 32 32 13 14 27 38 10 12 14 13 20 42 15 16 11 13 39 17 18 15 19 16 21 27 22 40 23 41 28 43 25 26 29 44 24 45 24 46 32 30 33 31 34 35 29 47 48 36 49 36 50 51 52 53 54 55 56 37 57 58 38 59 60 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 7 11 13 39 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 8.4282 9.7942 9.4282 3.732 7.1962 7.3007 5.4641 4.5981 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 4.5981 6.3301 6.3301 7.1962 3.7041 3.732 3.7041 7.1962 8.0622 8.0622 2.866 3.732 7.1962 2.7981 2.7981 2 2.866 8.9282 2.866 4.5981 8.1097 2 8.7788 8.2788 4.9272 5.7932 7.1962 5.135 3.7113 3.7113 7.1962 8.5991 2.2623 2.2623 1.4631 2.866 3.486 2.866 2.246 4.2881 5.135 4.9081 8.2386 1.4631 9.3954 8.531 -3.2172 -2.8512 -1.4852 -0.3512 0.6488 3.6433 0.6488 -1.8512 2.6488 -0.3512 -0.8512 1.1488 -0.8512 1.1488 2.1488 2.1488 -1.8512 -0.3512 0.6141 -2.3512 2.6834 -2.3512 -0.8512 -1.8512 -1.8512 -3.3512 2.6488 1.128 2.1696 -2.3512 -3.8512 -2.3512 -0.8512 -3.8512 2.242 -3.3512 2.9852 3.8512 -0.0412 -2.1612 0.2688 -2.1612 -0.0058 3.3034 -2.9712 -0.5412 0.8159 2.4817 -2.0412 -4.4712 -0.8512 -0.2312 -0.8512 -4.3882 -4.1612 -3.3143 1.6356 -3.6612 2.9204 4.4176 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 10 11 11 12 12 14 15 17 18 19 20 20 21 22 23 25 26 27 28 30 31 35 37 27 38 12 14 15 16 13 17 18 15 19 16 21 22 23 28 25 26 29 24 24 30 31 35 29 36 36 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 891 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001200000003060C100000000000081D400001F00100000000C2CE1981632C483C00440A803AD72D404820800252200088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E40000200000200208000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H22F3N3O3/c1-17-7-5-8-18(2)24(17)34-27(36)26(19-12-14-20(15-13-19)29(30,31)32)35-22-10-4-3-9-21(22)33-25(28(35)37)23-11-6-16-38-23/h3-16,26H,1-2H3,(H,34,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FELLIWPCCGBPGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.16132606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.16132606 38 1 0 1 0 0 0 0 1 -1