23724216 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 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 21 32 59 33 60 32 33 8 9 12 10 11 13 10 34 35 11 36 37 38 39 40 41 14 15 42 16 43 44 17 19 18 20 21 22 23 45 24 46 25 47 26 48 29 30 49 27 50 28 51 27 52 28 53 54 55 31 56 31 57 58 33 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 10.539 0.5369 3.135 1.403 2.269 8.807 8.807 7.9409 9.673 7.9409 9.673 8.807 8.807 7.9409 9.673 9.673 7.9409 9.673 7.0749 10.539 10.539 9.673 7.0749 10.539 6.2089 11.405 6.2089 11.405 11.405 10.539 11.405 1.403 2.269 7.3304 7.7289 9.885 10.2836 7.7289 7.3304 10.2836 9.885 8.807 8.5949 8.1964 8.4779 9.136 7.0749 10.539 9.136 7.0749 10.539 5.672 11.942 5.672 11.942 11.942 10.539 11.942 0 3.672 5.62 4.87 4.37 3.37 5.87 3.62 5.62 4.12 4.12 5.12 5.12 2.62 6.62 2.12 2.12 7.12 1.12 1.12 2.62 2.62 6.62 8.12 0.62 0.62 2.12 2.12 1.12 1.12 7.12 8.62 8.12 4.37 4.87 4.2277 3.5374 3.5374 4.2277 5.7026 5.0123 5.0123 5.7026 2 7.2026 6.5123 0.81 0.81 3.24 3.24 8.43 0 0 2.43 2.43 0.81 0.81 6.81 9.24 8.43 4.56 4.68 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 16 17 18 19 20 21 22 23 24 25 26 29 30 17 19 18 20 21 22 23 24 25 26 29 30 27 28 27 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 476 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39000000000000000000000000000000000000003C60C1000000000000015000001F00000800000C28C1980C300883000200880220D208028200002000000888004804880960228091119420086080008988071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;ethanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzhydryl-4-(2-fluorobenzyl)piperazine;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25FN2.C2H2O4/c25-23-14-8-7-13-22(23)19-26-15-17-27(18-16-26)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,24H,15-19H2;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHAMBKFTZPQBLY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.19548551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27FN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.19548551 33 0 0 0 0 0 0 0 2 -1