60445269 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 16 9 9 9 8 8 8 8 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 7 -1 11 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 28 29 30 30 30 31 18 22 32 32 32 16 17 11 11 12 13 16 14 15 17 26 14 33 34 15 35 36 37 38 39 40 18 19 41 42 20 21 23 43 24 44 26 27 25 45 25 46 30 29 31 47 29 31 32 48 49 50 51 52 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 10.6603 14.9904 13.6244 14.6244 8.9282 5.4641 13.2583 11.5263 8.0622 6.3301 12.3923 7.1962 8.0622 6.3301 7.1962 8.9282 5.4641 9.7942 4.5981 3.732 4.5981 11.5263 2.866 3.732 2.866 12.3923 11.5263 13.2583 13.2583 2 12.3923 14.1244 7.5947 6.7976 8.2742 8.6728 6.1181 5.7196 6.7976 7.5947 9.3957 10.1928 3.732 5.135 2.3291 3.732 10.9893 13.7953 2.31 1.4631 1.69 12.3923 0.75 -1.75 -2.116 -0.384 1.75 -2.25 2.25 2.25 0.25 -0.75 1.75 0.75 -0.75 0.25 -1.25 0.75 -1.25 0.25 -0.75 -1.25 0.25 0.25 -0.75 0.75 0.25 0.75 -0.75 -0.75 0.25 0.75 -1.25 -1.25 1.225 1.225 -1.3326 -0.6423 0.8326 0.1423 -1.725 -1.725 -0.2249 -0.2249 -1.87 0.56 -1.06 1.37 -1.06 0.56 1.2869 1.06 0.2131 -1.87 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 22 22 23 24 26 27 28 28 20 21 23 24 26 27 25 25 29 31 29 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 687 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B39804000000000000000000000000000000000003C6080000000000000014000001F04040000000C08C5D814B2C183104008890225525300820000240A1028881D0864CA086032A09591942108608600A8C9871888008E5000004000000100A000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[(4-methylphenyl)-oxomethyl]-1-piperazinyl]-2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-methylphenyl)carbonylpiperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1-(4-p-toluoylpiperazino)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H20F3N3O4S/c1-14-2-4-15(5-3-14)20(29)26-10-8-25(9-11-26)19(28)13-32-18-7-6-16(21(22,23)24)12-17(18)27(30)31/h2-7,12H,8-11,13H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QEVPBBXZTPPDHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.11266179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H20F3N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.11266179 32 0 0 0 0 0 0 0 1 -1