5566 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 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 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 18 19 28 28 28 8 9 10 11 12 15 14 16 17 11 29 30 12 31 32 13 33 34 35 36 37 38 14 39 40 41 42 43 44 45 18 20 19 21 23 24 22 46 26 47 25 28 25 48 27 49 50 27 51 52 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 6.3301 10.7243 10.3636 9.3569 4.5981 2.866 6.3301 4.5981 3.732 5.4641 3.732 2.866 5.4641 6.3301 2 7.1962 5.4641 7.1962 5.4641 8.0901 4.5702 8.9962 8.0901 4.5702 8.9962 3.6641 3.6641 9.8602 5.2087 4.8101 3.3335 4.1306 6.0747 5.6762 4.1306 3.3335 2.2554 2.654 4.8535 5.252 6.9407 6.5422 2.31 1.4631 1.69 8.0829 4.5773 8.0829 4.5773 9.5319 3.1284 3.1284 -3.2327 -0.7052 -2.0726 -0.3444 1.7673 2.7673 -1.2327 2.7673 1.2673 1.2673 3.2673 1.7673 0.2673 -0.2327 3.2673 -1.7327 -1.7327 -2.7327 -2.7327 -1.198 -1.198 -1.7118 -3.2673 -3.2673 -2.7535 -1.7118 -2.7535 -1.2085 2.6597 3.3499 0.7924 0.7924 1.1597 1.8499 3.7423 3.7423 1.875 1.1847 0.375 -0.3153 -0.3403 0.3499 3.8043 3.5773 2.7304 -0.578 -0.578 -3.8873 -3.8873 -3.0656 -1.3998 -3.0656 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 18 19 20 21 22 23 24 26 18 20 19 21 23 24 22 26 25 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B01804000000000000000000000000000000000003C7881000000000000B14000001D04000000000C08C1581432C183000008800224424000820000210A1008881C086488086062E0D191942008608000E8C8071080000E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(4-methylpiperazino)propyl]-2-(trifluoromethyl)phenothiazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEWQUBUPAILYHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.16430344 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24F3N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.16430344 28 0 0 0 0 0 0 0 1 1