21003432 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 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 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 19 20 20 21 21 22 23 23 24 26 27 27 28 30 30 30 31 31 31 26 29 29 29 24 30 25 31 11 12 15 13 14 16 15 22 18 22 13 32 33 14 34 35 36 37 38 39 17 19 20 18 21 23 26 40 27 41 24 42 29 25 43 25 28 28 44 45 46 47 48 49 50 51 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 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 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 4.666 8.9962 7.6301 8.6301 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 3.732 5.532 7.2641 6.3981 8.1301 2 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 4.9951 7.801 4.6453 4.6453 7.801 6.3981 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -4.5121 3.9879 4.354 2.6219 1.4638 3.5121 0.4879 -1.5121 1.9879 3.4879 -0.0121 -0.0121 -1.0121 -1.0121 1.4879 -2.5121 1.9879 2.9879 -3.0121 -3.0121 1.4533 2.9879 3.5226 1.9671 3.0087 -4.0121 -4.0121 -4.5121 3.4879 1.9604 4.5121 0.5705 -0.1197 -0.1197 0.5705 -0.9044 -1.5947 -1.5947 -0.9044 -2.7021 -2.7021 0.8333 4.1426 -4.3221 -5.1321 2.4986 2.2684 1.4223 4.5097 5.1321 4.5145 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 26 27 15 22 18 22 17 19 20 18 21 23 26 27 24 25 25 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800400000000000000000000000000000000003C7881000000000000B1F400001F02000000000C0EC19F3633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFYGQJQWTOBMMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.1226881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20ClF3N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)Cl)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 2021.05.07 452.1226881 31 0 0 0 0 0 0 0 1 -1