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 3.732 4.5981 5.4641 2.866 3.732 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 3.3335 4.1306 5.2087 4.8101 6.0747 5.6762 2.2554 2.654 4.1306 3.3335 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 1.2673 2.7673 1.2673 1.7673 3.2673 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 0.7924 0.7924 2.6597 3.3499 1.1597 1.8499 1.875 1.1847 3.7423 3.7423 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B01804000000000000000000000000000000000003C7881000000000000B14000001D04000000000C08C1581432C183000008800224424000820000210A1008881C086488086062E0D191942008608000E8C8071080000E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 10-[3-(4-methylpiperazino)propyl]-2-(trifluoromethyl)phenothiazine InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 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 1.0.4 InChI nist.gov 2012.02.08 ZEWQUBUPAILYHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.164303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H24F3N3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.49557 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 35 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.164303 28 0 0 0 0 0 0 0 1 1