56696134 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 61 17 9 9 9 8 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 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 25 25 26 26 28 28 29 30 30 31 31 32 32 33 33 34 36 36 36 37 37 37 19 35 35 35 24 36 27 37 11 12 15 13 14 16 15 22 18 22 13 38 39 14 40 41 42 43 44 45 17 19 20 18 21 23 25 26 46 24 47 28 27 48 27 29 49 29 50 30 31 51 32 52 33 53 34 35 34 54 55 56 57 58 59 60 61 1 1 1 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 2 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 54 55 56 57 58 59 60 61 4.666 11.5942 11.2282 10.2282 2.868 2.868 6.3981 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 6.3981 5.532 5.532 5.532 7.2641 4.6381 7.2641 4.6381 3.732 5.532 7.2641 3.732 8.1301 6.3981 8.9962 8.1301 9.8622 8.9962 9.8622 10.7282 2 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 7.801 4.6453 4.6453 4.9951 7.801 6.3981 8.9962 7.5932 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -2.75 2.25 3.616 1.884 1.2259 3.2742 0.25 -1.75 1.75 3.25 -0.25 -0.25 -1.25 -1.25 1.25 -2.75 1.75 2.75 -3.25 -3.25 1.2153 2.75 3.2847 1.7292 -4.25 -4.25 2.7708 3.25 -4.75 2.75 4.25 3.25 4.75 4.25 2.75 1.7225 4.2741 0.3326 -0.3577 -0.3577 0.3326 -1.1423 -1.8326 -1.8326 -1.1423 -2.94 0.5954 3.9046 -4.56 -4.56 -5.37 2.13 4.56 5.37 4.56 2.2606 2.0304 1.1844 4.2718 4.8941 4.2765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 16 16 17 17 18 19 20 21 23 24 25 26 28 28 30 31 32 33 15 22 18 22 17 19 20 18 21 23 25 26 24 27 27 29 29 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 741 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07BB1800400000000000000000000000000000000003C78C1020000000000B1F400001F02000000000C0EC19F3633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDBD4342A6EC01BCAE827B0D0530E20400302000240104080060400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-chlorophenyl)piperazino]-6,7-dimethoxy-2-[3-(trifluoromethyl)phenyl]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24ClF3N4O2/c1-36-23-15-19-21(16-24(23)37-2)32-25(17-6-5-7-18(14-17)27(29,30)31)33-26(19)35-12-10-34(11-13-35)22-9-4-3-8-20(22)28/h3-9,14-16H,10-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PDBXXKINTODVEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.1539882 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24ClF3N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)N4CCN(CC4)C5=CC=CC=C5Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)N4CCN(CC4)C5=CC=CC=C5Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.1539882 37 0 0 0 0 0 0 0 1 -1