3047803 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 9 9 8 8 8 8 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 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 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 29 29 31 31 32 32 34 34 22 33 13 21 18 28 34 30 34 11 12 15 9 11 13 35 10 14 36 12 37 38 39 40 41 42 43 44 16 17 18 45 46 19 47 20 48 23 22 49 22 50 24 25 26 27 28 51 29 52 31 53 32 54 30 30 55 33 56 33 57 58 59 1 1 1 1 2 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 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 8 9 13 11 35 2 1 9 8 14 10 36 2 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 3.732 2.866 6.3301 2 9.8744 9.8744 3.732 4.5981 3.732 2.866 4.5981 2.866 5.4641 3.732 3.732 4.5981 2.866 2.866 4.5981 2.866 7.1962 3.732 2.866 8.0622 7.1962 2 3.732 8.9282 8.0622 8.9282 2 3.732 2.866 10.458 4.5981 3.1951 2.2554 2.654 5.2087 4.8101 2.654 2.2554 5.0656 5.8626 4.3426 3.9441 5.135 2.3291 5.135 2.3291 8.0622 6.6592 1.4631 4.269 8.0622 1.4631 4.269 10.9189 10.9189 -5.75 5.75 -1.25 1.25 -1.4453 -3.0547 0.25 -1.25 -1.75 -1.25 -0.25 -0.25 -1.75 -2.75 1.25 -3.25 -3.25 1.75 -4.25 -4.25 -1.75 -4.75 2.75 -1.25 -2.75 3.25 3.25 -1.75 -3.25 -2.75 4.25 4.25 4.75 -2.25 -1.87 -2.06 -1.1423 -1.8326 -0.3577 0.3326 0.3326 -0.3577 -2.225 -2.225 1.1423 1.8326 -2.94 -2.94 -4.56 -4.56 -0.63 -3.06 2.94 2.94 -3.87 4.56 4.56 -2.6647 -1.8353 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 16 17 19 20 21 21 23 23 24 25 26 27 28 29 31 32 13 14 16 17 19 20 22 22 24 25 26 27 28 29 31 32 30 30 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 665 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A39800000000000000000000000000001200000003C60C1000000000048015000001F00000000000D04E1980F300E830004008802A05200000208002420000888018E88C81D273284B53BA63922A7C0158EA987D8F8EE8E81000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-piperidyl]-1-(4-fluorophenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-piperidinyl]-1-(4-fluorophenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3<I>R</I>,4<I>S</I>)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidino]-1-(4-fluorophenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FAHGZANUNVVDFL-HYBUGGRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.17516460 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25F2NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CC(=O)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(C[C@@H]([C@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CC(=O)C5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.17516460 34 2 2 0 0 0 0 0 1 -1