41042531 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 7 1 11 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 20 20 21 21 22 22 23 23 25 25 28 28 29 29 30 30 31 27 27 27 26 11 11 12 13 16 32 14 15 17 18 22 45 18 26 24 14 33 34 15 35 36 37 38 39 40 18 41 42 19 20 21 43 23 44 24 27 25 28 24 46 26 29 30 47 31 48 31 49 50 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 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 11.2641 12.2641 11.2641 4.666 9.7641 11.2641 7.2641 8.2641 4.666 5.5321 10.2641 8.2641 6.7641 8.7641 7.2641 6.3981 8.7641 5.5321 9.7641 8.2641 10.2641 3.8 8.7641 9.7641 3.8 4.666 11.2641 2.9061 2.9061 2 2 7.2641 8.1564 8.8467 6.2892 6.2892 9.2391 9.2391 7.3718 6.6815 5.9996 6.7966 10.0741 7.6441 4.666 8.4541 2.9132 2.9132 1.4643 1.4643 1.993 0.993 -0.007 0.0289 3.5911 2.7251 -2.4711 -0.739 -2.9711 -1.4711 2.7251 -2.4711 -1.6051 -1.6051 -0.739 -2.9711 0.127 -2.4711 0.127 0.993 0.993 -2.4711 1.859 1.859 -1.4711 -0.9711 0.993 -3.0058 -0.9364 -2.4919 -1.4503 -3.4711 -3.0817 -2.6831 -1.2065 -2.0036 -2.0036 -1.2065 -0.1285 -0.527 -3.446 -3.446 -0.4099 0.993 -3.5911 2.396 -3.6257 -0.3165 -2.804 -1.1382 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 17 17 19 20 21 22 22 23 25 25 28 29 30 18 22 18 26 19 20 21 23 24 25 28 24 26 29 30 31 31 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1800000000000000000000000000000000000003C6081000000000000814000001F00140000000C08C1981431C083D04000A902277277008200012502002988811864CA08603AC0DD91942188609000C8C9C71888008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18F3N5O3/c21-20(22,23)15-11-13(5-6-17(15)28(30)31)27-9-7-26(8-10-27)12-18-24-16-4-2-1-3-14(16)19(29)25-18/h1-6,11H,7-10,12H2,(H,24,25,29)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XCJKLKHMVONOSS-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14399897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H19F3N5O3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14399897 31 0 0 0 0 0 0 0 1 -1