53383346 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 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 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 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 29 29 30 32 32 33 33 34 31 31 31 12 18 28 34 10 14 18 11 12 36 19 22 12 13 35 15 16 17 20 21 19 23 37 38 39 40 41 42 43 44 45 22 27 24 46 25 47 28 29 48 26 49 26 50 31 30 51 32 30 52 53 33 54 34 55 56 1 1 1 2 2 1 1 1 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 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 7 12 13 35 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 7.6301 8.9962 8.6301 2.934 6.3981 6.5026 4.666 3.8 4.666 4.666 2.934 3.8 5.5321 3.8 2.068 3.434 2.434 5.5321 3.8 5.5321 6.3981 5.5321 2.9061 6.3981 7.2641 7.2641 2.9061 6.3981 2 2 8.1301 7.3116 7.9808 7.4808 4.1291 4.3369 1.758 1.531 2.378 2.897 3.744 3.9709 2.9709 2.124 1.897 4.9951 6.3981 2.9132 6.3981 7.801 2.9132 1.4643 1.4643 7.4405 8.5974 7.7329 -3.5342 -3.1682 -1.8022 -0.6682 0.3318 3.3263 0.3318 -2.1682 2.3318 -0.6682 -2.6682 -1.1682 -1.1682 0.8318 -3.1682 -3.5342 -1.8022 0.8318 1.8318 -2.1682 -0.6682 1.8318 0.2971 -2.6682 -1.1682 -2.1682 2.3665 2.3318 0.811 1.8526 -2.6682 1.9251 2.6682 3.5342 -0.3582 -2.4782 -2.6313 -3.4782 -3.7051 -3.8442 -4.0712 -3.2242 -1.4922 -1.2652 -2.1122 -2.4782 -0.0482 -0.3228 -3.2882 -0.8582 2.9864 0.4989 2.1647 1.3186 2.6034 4.1006 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 10 13 13 14 14 18 19 20 21 23 24 25 27 28 29 32 33 28 34 14 18 19 22 12 20 21 19 23 22 27 24 25 29 26 26 30 32 30 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 800 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 00000371E07B318000000000000000000000000000012000000030608000000000000081D000001F00100000000CACE1981632C483C00440A803AD72D404820800252200088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-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-tert-butyl-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>-<I>tert</I>-butyl-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-tert-butyl-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-tert-butyl-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-tert-butyl-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/C25H22F3N3O3/c1-24(2,3)30-22(32)21(15-10-12-16(13-11-15)25(26,27)28)31-18-8-5-4-7-17(18)29-20(23(31)33)19-9-6-14-34-19/h4-14,21H,1-3H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFTJIWHKNVZBED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16132606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4 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 2021.05.07 469.16132606 34 1 0 1 0 0 0 0 1 -1