24848799 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 57 58 59 60 61 62 63 64 65 66 67 68 69 9 9 9 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 33 35 35 35 36 36 36 34 34 34 11 19 13 52 16 25 9 12 15 31 35 64 10 37 38 11 39 40 14 41 13 42 43 16 44 17 18 45 46 47 48 49 20 50 21 51 23 24 22 53 22 54 55 26 56 27 57 29 30 28 58 28 59 34 32 60 33 61 32 33 62 63 36 65 66 67 68 69 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 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 4 10 14 41 3 1 13 5 12 16 44 3 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 57 58 59 60 61 62 63 64 65 66 67 68 69 15.1244 14.1244 13.1244 14.1244 8.9282 7.1962 10.6603 3.732 11.5263 12.3923 13.2583 9.7942 8.9282 13.2583 10.6603 8.0622 14.1244 12.3923 14.1244 14.1244 12.3923 13.2583 13.2583 14.9904 6.3301 13.2583 14.9904 14.1244 6.3301 5.4641 4.5981 5.4641 4.5981 14.1244 2.866 2 11.1278 11.9248 12.7908 11.9938 13.7953 9.3957 10.1928 9.4651 11.2803 10.6603 10.0403 7.6636 8.4607 14.6613 11.8554 8.3913 14.6613 11.8554 13.2583 12.7214 15.5273 12.7214 15.5273 6.8671 5.4641 5.4641 4.0611 3.732 3.2646 2.4675 1.69 1.4631 2.31 3.25 4.25 3.25 -0.75 0.25 -0.75 -0.75 -2.75 -1.25 -0.75 -1.25 -1.25 -0.75 -2.25 0.25 -1.25 -2.75 -2.75 0.25 -3.75 -3.75 -4.25 0.75 0.75 -1.25 1.75 1.75 2.25 -2.25 -0.75 -2.25 -2.75 -1.25 3.25 -2.25 -2.75 -1.725 -1.725 -0.2751 -0.2751 -1.56 -1.725 -1.725 -0.44 0.25 0.87 0.25 -1.725 -1.725 -2.44 -2.44 0.56 -4.06 -4.06 -4.87 0.44 0.44 2.06 2.06 -2.56 -0.13 -3.37 -0.94 -3.37 -1.775 -1.775 -2.2131 -3.06 -3.2869 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 13 14 14 17 18 19 19 20 21 23 24 25 25 26 27 29 30 31 31 10 5 17 18 20 21 23 24 22 22 26 27 29 30 28 28 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31800000000000000000000000000000000000003060C0000000000000015000001F00100800000C1CE1981632C683C006008002244240008208002122000888800E6C880F3622C4B19B863828E6D011DBE807B0C0A00E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H33F3N2O3/c1-3-32-23-11-15-25(16-12-23)35-20-24(34)19-33(2)18-17-27(21-7-5-4-6-8-21)36-26-13-9-22(10-14-26)28(29,30)31/h4-16,24,27,32,34H,3,17-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWYTUWMBDRWLJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.24432741 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H33F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=CC=C(C=C1)OCC(CN(C)CCC(C2=CC=CC=C2)OC3=CC=C(C=C3)C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=CC=C(C=C1)OCC(CN(C)CCC(C2=CC=CC=C2)OC3=CC=C(C=C3)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.24432741 36 2 0 2 0 0 0 0 1 -1