53383355 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 9 9 9 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 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 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 26 27 28 28 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 38 29 29 29 14 15 25 34 37 38 11 13 14 16 17 15 28 43 12 15 39 18 19 16 20 17 21 25 23 40 24 41 26 42 27 44 23 24 29 45 46 30 27 47 48 31 32 33 49 35 50 36 51 34 52 53 37 54 37 55 56 57 58 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 11 8 12 15 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 9.2942 10.6603 10.2942 8.0622 4.5981 8.1667 2 6.3301 6.3301 5.4641 6.3301 7.1962 5.4641 7.1962 5.4641 5.4641 7.1962 8.0622 7.1962 4.5702 4.5702 8.9282 8.9282 8.0622 8.0622 3.6641 3.6641 4.5981 9.7942 8.9757 4.5981 3.732 9.6448 9.1448 3.732 2.866 2.866 2 5.7932 8.0622 6.6592 4.5773 6.001 4.5773 9.4651 8.0622 3.1284 3.1284 9.1046 5.135 3.732 10.2615 9.397 3.732 2.3291 1.38 2 2.62 -2.7172 -2.3512 -0.9852 1.1488 0.1488 4.1433 -3.3512 1.1488 3.1488 -1.3512 0.1488 -0.3512 1.6488 1.6488 -0.3512 2.6488 2.6488 0.1488 -1.3512 1.1141 3.1834 -1.3512 -0.3512 -1.8512 3.1488 1.628 2.6696 -1.8512 -1.8512 2.742 -2.8512 -1.3512 3.4852 4.3512 -3.3512 -1.8512 -2.8512 -4.3512 0.4588 0.7688 -1.6612 0.4942 -1.6612 3.8034 -0.0412 -2.4712 1.3159 2.9817 2.1356 -3.1612 -0.7312 3.4204 4.9176 -3.9712 -1.5412 -4.3512 -4.9712 -4.3512 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 8 8 9 9 11 12 12 13 13 14 16 18 19 20 21 22 22 25 26 28 28 30 31 32 33 35 36 25 34 13 14 16 17 15 18 19 16 20 17 21 23 24 26 27 23 24 30 27 31 32 33 35 36 34 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 881 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001200000003060C100000000000081D400001F00100000000C2CE1981632C683C00440A803AD72D404820800252200088801AE7CD80C66BECCB5BB963928E6F611C8E987B8C8C08E40400000000000208080000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-<I>N</I>-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H20F3N3O4/c1-37-20-14-12-19(13-15-20)32-26(35)25(17-8-10-18(11-9-17)28(29,30)31)34-22-6-3-2-5-21(22)33-24(27(34)36)23-7-4-16-38-23/h2-16,25H,1H3,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LSGKXQLDCVLQRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.14059061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H20F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)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 COC1=CC=C(C=C1)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 84.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.14059061 38 1 0 1 0 0 0 0 1 -1