55400059 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 9 9 9 8 8 8 8 7 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 6 -1 12 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 28 30 30 31 31 32 33 29 29 29 18 24 12 12 13 14 17 15 16 18 19 24 27 27 28 32 15 34 35 16 36 37 38 39 40 41 20 21 19 42 43 22 44 23 45 25 29 25 46 26 47 28 30 48 31 32 49 33 50 33 51 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 14.5583 15.9244 15.5583 8.9962 6.3981 2 2.8718 11.5942 9.8622 7.2641 6.3981 2.868 10.7282 11.5942 9.8622 10.7282 12.4602 8.9962 8.1301 13.3263 12.4602 14.1923 13.3263 6.3981 14.1923 5.532 7.2641 5.532 15.0583 4.6381 4.6381 3.732 3.732 10.3297 11.1267 12.2048 11.8063 9.2516 9.6501 11.1267 10.3297 7.7316 8.5287 13.3263 11.9233 13.3263 14.7292 7.801 4.6453 4.6453 3.1963 0.3487 -0.0173 -1.3834 1.9827 -0.5173 0.9552 -0.5415 -0.5173 0.4827 0.9827 2.4827 0.4585 -1.0173 0.4827 -0.5173 0.9827 -1.0173 0.9827 0.4827 -0.5173 -2.0173 -1.0173 -2.5173 0.4827 -2.0173 0.9827 1.9827 1.9827 -0.5173 0.448 2.5173 0.9619 2.0035 -1.4923 -1.4923 0.375 1.0653 -0.4097 -1.0999 1.4576 1.4576 0.0077 0.0077 0.1027 -2.3273 -3.1373 -2.3273 2.2927 -0.172 3.1373 2.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 17 17 20 21 22 23 24 26 26 28 30 31 32 24 27 27 28 20 21 22 23 25 25 26 28 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 794 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000000000000000000003C6081000000000000814000001F00040000000C08C1981431C083104000A902255377008200012502002988018864CA08603AC0DDB1942188608600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-nitro-3-[2-oxidanylidene-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-keto-2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl]-6-nitro-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18F3N5O4/c22-21(23,24)14-2-1-3-15(10-14)26-6-8-27(9-7-26)19(30)12-28-13-25-18-5-4-16(29(32)33)11-17(18)20(28)31/h1-5,10-11,13H,6-9,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHPQWOHGMOEARQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.13108856 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18F3N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.13108856 33 0 0 0 0 0 0 0 1 -1