3372 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 53 54 55 56 16 9 9 9 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 6 1 1 1 1 1 1 1 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 20 21 30 30 30 17 54 9 10 13 11 12 15 16 18 19 11 31 32 12 33 34 35 36 37 38 14 39 40 16 41 42 17 43 44 45 46 47 48 20 22 21 23 25 26 24 49 28 50 27 30 27 51 29 52 53 29 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 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 51 52 53 54 55 56 7.1962 11.5904 11.2296 10.2229 2 5.4641 3.732 7.1962 5.4641 4.5981 4.5981 3.732 6.3301 6.3301 2.866 7.1962 2.866 8.0622 6.3301 8.0622 6.3301 8.9561 5.4362 9.8622 8.9561 5.4362 9.8622 4.5301 4.5301 10.7263 6.0747 5.6762 4.1996 4.9966 4.9966 4.1996 3.1215 3.52 6.9407 6.5422 5.7196 6.1181 2.2554 2.654 7.8067 7.4082 3.4766 3.0781 8.949 5.4434 8.949 5.4434 10.3979 2 3.9944 3.9944 -4.2927 -1.7652 -3.1326 -1.4044 3.7073 0.7073 1.7073 -2.2927 1.7073 0.2073 2.2073 0.7073 0.2073 -0.7927 2.2073 -1.2927 3.2073 -2.7927 -2.7927 -3.7927 -3.7927 -2.258 -2.258 -2.7718 -4.3273 -4.3273 -3.8135 -2.7718 -3.8135 -2.2685 1.5997 2.2899 -0.2676 -0.2676 2.6823 2.6823 0.815 0.1247 0.0997 0.7899 -0.685 -1.3753 2.315 1.6247 -1.4003 -0.7101 3.0997 3.7899 -1.638 -1.638 -4.9473 -4.9473 -4.1255 4.3273 -2.4598 -4.1255 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 21 22 23 24 25 26 28 20 22 21 23 25 26 24 28 27 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21804000000000000000000000000000000000003C7881000000000000B14000001F04000800000C08E1D81630C183000208800224424000820000210A1008881C0864880A7062E0D191942008608000F8C8071080000E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]propyl]-1-piperazinyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLDUPXSUYLZYBN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.17486812 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26F3N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.17486812 30 0 0 0 0 0 0 0 1 -1