9451214 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 9 9 9 8 7 7 7 7 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 28 27 27 27 18 19 9 16 17 14 20 49 20 24 22 24 10 11 14 12 29 30 13 31 32 15 33 34 15 35 36 37 38 39 40 18 41 42 19 43 44 45 46 47 48 21 22 23 25 26 50 27 28 51 28 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 2 1 1 1 1 1 2 1 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 6.8981 7.2641 5.8981 8.1301 6.3981 4.666 5.5321 4.666 5.5321 4.5321 6.0321 4.0321 5.5321 5.5321 4.5321 6.3981 7.2641 7.2641 8.1301 4.666 3.8 3.8 2.9061 5.5321 2.9061 2 6.3981 2 4.6397 3.9494 6.507 6.507 3.5571 3.5571 5.4244 6.1147 6.1426 5.7441 3.9494 4.6397 6.186 5.7875 6.8656 7.6626 7.6626 6.8656 8.3422 8.7407 4.1291 2.9132 2.9132 1.4643 1.4643 1.817 3.183 3.549 -0.317 -1.317 -0.317 1.183 2.683 -1.817 -1.817 -2.683 -2.683 -3.549 -0.817 -3.549 -0.317 -1.817 0.183 -1.317 0.683 1.183 2.183 0.6484 2.183 2.7177 1.1622 2.683 2.2038 -1.2064 -1.6049 -3.0815 -2.2845 -2.2845 -3.0815 -4.1596 -3.7611 -0.9246 -0.2344 -3.7611 -4.1596 0.2656 -0.4246 -2.2919 -2.2919 0.658 0.658 -1.8996 -1.2093 -0.627 0.0284 3.3376 0.8501 2.5159 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 20 21 21 22 23 25 26 20 24 22 24 21 22 23 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1800000000000000000000000000000000000003C7881000000000000B1F000001F00100000000C88E19F1631F0F7C81400A003266264008280292102A00998A03864988A68A2C0D9D1972408688002D8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-morpholinocyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(4-morpholinyl)cyclohexyl]methyl]-2-(trifluoromethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-morpholinocyclohexyl)methyl-[2-(trifluoromethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25F3N4O/c21-20(22,23)18-25-16-7-3-2-6-15(16)17(26-18)24-14-19(8-4-1-5-9-19)27-10-12-28-13-11-27/h2-3,6-7H,1,4-5,8-14H2,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKBHCODOUSPLOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.19804592 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25F3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)(CNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)(CNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.19804592 28 0 0 0 0 0 0 0 1 -1