46495238 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 9 9 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 17 19 20 20 21 21 22 22 23 23 18 24 10 12 10 11 29 7 12 32 19 9 10 25 26 12 27 28 13 14 15 30 16 31 18 33 18 34 19 20 21 35 22 36 23 37 24 38 24 39 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 7 -1 6 19 17 35 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 2.866 6.3301 4.5981 3.732 2.866 5.4641 5.4641 3.732 4.5981 3.732 2.866 4.5981 2 3.732 2 3.732 6.3301 2.866 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 3.52 3.1215 4.8101 5.2087 2.3291 1.4631 4.269 6.001 1.4631 4.269 6.8671 4.9272 7.7331 4.9272 7.7331 -6.5 6.5 -2.5 1 -2.5 1 2 -1 -0.5 -2 -3.5 0.5 -4 -4 -5 -5 3.5 -5.5 2.5 4 4 5 5 5.5 -0.4174 -1.1077 -1.0826 -0.3923 -2.19 -3.69 -3.69 0.69 -5.31 -5.31 2.19 3.69 3.69 5.31 5.31 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 14 15 16 17 17 20 21 22 23 13 14 15 16 18 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C07B3180000000000000000000000000000000000000306000000000000000014000001F00180000000C08C1980C30C082E20000A802357350009200002102001A88012064980820B2C09191842008609C00C8C8071580000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-N'-[(E)-(4-fluorophenyl)methyleneamino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-N'-[(E)-(4-fluorophenyl)methylideneamino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-fluorophenyl)-<I>N</I>&apos;-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-N'-[(E)-(4-fluorophenyl)methylideneamino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-N'-[(E)-(4-fluorophenyl)methylideneamino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(E)-(4-fluorobenzylidene)amino]-N-(4-fluorophenyl)succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15F2N3O2/c18-13-3-1-12(2-4-13)11-20-22-17(24)10-9-16(23)21-15-7-5-14(19)6-8-15/h1-8,11H,9-10H2,(H,21,23)(H,22,24)/b20-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTDMXMFHLJUXHB-RGVLZGJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.11323305 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15F2N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=NNC(=O)CCC(=O)NC2=CC=C(C=C2)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=N/NC(=O)CCC(=O)NC2=CC=C(C=C2)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.11323305 24 0 0 0 1 1 0 0 1 -1