52744825 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 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 5 -1 11 1 1 2 3 4 5 6 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 23 23 25 25 26 26 28 28 29 29 30 30 31 22 22 22 27 11 11 12 13 16 14 15 17 18 25 43 18 27 24 14 32 33 15 34 35 36 37 38 39 18 40 41 19 20 21 22 23 42 24 44 24 45 26 28 27 29 30 46 31 47 31 48 49 1 1 1 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 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 9.7282 10.7282 11.7282 4.666 12.4603 13.3263 7.2641 8.9962 4.666 5.5321 12.4603 8.1301 7.2641 8.9962 8.1301 6.3981 9.8622 5.5321 10.7282 9.8622 11.5942 10.7282 10.7282 11.5942 3.8 3.8 4.666 2.9061 2.9061 2 2 7.7316 8.5287 7.0521 6.6535 9.2082 9.6067 8.5287 7.7316 5.9996 6.7966 9.3252 4.666 12.1312 10.7282 2.9132 2.9132 1.4643 1.4643 -1.44 -2.44 -1.44 1.06 2.56 1.06 -1.44 -0.44 -1.94 -0.44 1.56 -1.94 -0.44 -1.44 0.06 -1.94 0.06 -1.44 -0.44 1.06 0.06 -1.44 1.56 1.06 -1.44 -0.44 0.06 -1.9747 0.0947 -1.4608 -0.4192 -2.415 -2.415 0.1426 -0.5477 -2.0226 -1.3323 0.5349 0.5349 -2.415 -2.415 1.37 -2.56 -0.25 2.18 -2.5946 0.7146 -1.7729 -0.1071 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 23 25 25 26 26 28 29 30 18 25 18 27 19 20 21 23 24 24 26 28 27 29 30 31 31 0 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 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07BB1800000000000000000000000000000000000003C6081000000000000814000001F00140000000C08C1981431C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609000C8C9C71888008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-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-2-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-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-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazino]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(28(30)31)5-6-17(15)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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XCQLKBWYYIDZAH-UHFFFAOYSA-N 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 2021.05.07 433.13617394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18F3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C=C(C=C4)[N+](=O)[O-])C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C=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 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.13617394 31 0 0 0 0 0 0 0 1 -1