51049879 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 70 9 9 9 8 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 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 2 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 35 36 38 38 38 38 13 51 24 31 39 70 39 14 15 16 37 11 12 13 40 14 41 42 15 43 44 17 18 45 46 47 48 19 49 50 20 22 21 23 24 52 53 25 54 26 55 27 56 28 57 58 59 29 60 30 61 29 62 30 63 64 65 32 33 34 66 35 67 36 68 36 69 37 39 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 9.121 8.755 10.121 2.135 1.403 11.3531 10.4871 3.135 1.403 3.135 2.269 4.001 3.135 2.269 4.001 3.135 3.135 4.135 2.269 2.269 4.635 4.001 4.635 2.269 2.269 5.635 4.001 5.635 3.135 6.135 1.403 2.269 0.5369 2.269 0.5369 1.403 1.403 9.621 10.4871 3.672 2.0569 1.6584 4.6116 4.2131 1.6584 2.0569 4.2131 4.6116 3.3471 3.7456 1.825 2.0569 1.6584 1.732 4.325 4.538 4.325 2.481 2.8796 1.732 5.945 4.538 5.945 3.135 6.755 2.8059 0 2.8059 0 11.89 7.859 6.493 6.127 11 5 6.993 8.493 8 0 10 9.5 9.5 11 8.5 8.5 7 12 11 6.5 12.5 11.866 12.5 10.134 5.5 13.5 11.866 13.5 10.134 14 11 4 3.5 3.5 2.5 2.5 2 1 6.993 7.493 10.31 10.0826 9.3923 9.3923 10.0826 8.6077 7.9174 7.9174 8.6077 6.4174 7.1077 11.5369 7.0826 6.3923 12.19 12.403 12.19 9.597 4.9174 5.6077 13.81 12.403 13.81 9.597 14.62 11 3.81 3.81 2.19 2.19 7.303 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 20 21 22 23 25 26 27 28 31 31 32 33 34 35 20 22 21 23 25 26 27 28 29 30 29 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39800000000000000000000000000000000000003C60C1000000000000015000001F00000800000D44E19816300E83000600980620D208002208002020000888000E08880CA62284B11A867820A6C01188B80FB0C0E00EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]propoxy]benzonitrile;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]propoxy]benzonitrile;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[oxidanyl(diphenyl)methyl]piperidin-1-yl]propoxy]benzenecarbonitrile;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[4-[hydroxy(diphenyl)methyl]piperidino]propoxy]benzonitrile;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30N2O2.C2HF3O2/c29-22-23-12-14-27(15-13-23)32-21-7-18-30-19-16-26(17-20-30)28(31,24-8-3-1-4-9-24)25-10-5-2-6-11-25;3-2(4,5)1(6)7/h1-6,8-15,26,31H,7,16-21H2;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LLSLWZHCIXKJHH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.22359196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H31F3N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)C#N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)C#N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.22359196 39 0 0 0 0 0 0 0 2 -1