24795088 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 9 9 9 9 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 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 3 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 33 33 33 17 17 17 23 11 47 16 21 15 24 48 27 32 10 12 13 14 11 34 35 15 17 16 19 36 37 38 39 40 41 42 43 18 20 22 23 44 21 45 46 49 50 23 51 25 26 27 28 29 52 30 31 53 30 54 55 32 56 33 57 58 59 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 11 5 15 10 17 2 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 7.4409 6.5749 5.5749 5.0749 7.5749 2.9078 7.4409 9.2009 5.0749 5.5749 6.5749 4.5749 4.2088 5.9409 6.5749 3.5749 6.5749 3.0749 5.0749 2.103 2 3.5749 4.5749 7.4409 8.3069 6.5749 8.3069 9.2009 6.5749 7.4409 10.1069 10.1069 10.971 5.6825 4.9923 4.5188 3.6719 3.8988 5.6309 6.4778 6.2509 5.9643 6.3628 5.6949 1.483 2.037 8.1118 7.9778 1.8082 1.3935 3.2649 6.0379 9.1937 6.0379 7.4409 10.6427 10.659 11.5068 11.2831 2.7673 3.2673 2.2673 -3.0628 1.2673 0.2723 -0.2327 -3.2673 0.4013 1.2673 1.2673 -0.4647 0.9013 -0.0987 0.2673 -0.4647 2.2673 -1.3308 -1.3308 -1.1215 -0.1328 -2.1968 -2.1968 -1.2327 -1.7327 -1.7327 -2.7327 -1.198 -2.7327 -3.2327 -1.7118 -2.7535 -3.2568 1.8779 1.4794 1.4382 1.2113 0.3644 -0.6356 -0.4087 0.4382 0.375 -0.3153 -1.3308 -1.1206 -1.738 1.5773 0.0773 0.4568 -0.2615 -2.7337 -1.4227 -0.578 -3.0427 -3.8527 -1.3998 -3.7926 -3.5689 -2.7211 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 16 18 19 22 24 24 25 25 26 27 28 29 31 27 32 5 16 19 18 22 23 23 25 26 27 28 29 30 31 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31C00000000000000000000000000001200000003C6080000000000048B1F400001F00100800000E4CE19E1E32C6F2C81600A003246244008288202122200898A03C6C980E26E2C4F1DB867C28E4D011D8E80790E0FC0F80000200040A00000000040008140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolinyl)amino]methyl]-2-pentanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-1,1,1-tris(fluoranyl)-4-(5-fluoranyl-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-1,1,1-trifluoro-4-(5-fluorocoumaran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJGFOYBQOIPQFY-XMMPIXPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.19304072 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26F4N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(C=C1)C(=CC=C2)NC[C@](CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.19304072 33 1 1 0 0 0 0 0 1 -1