69707397 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 9 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 21 17 8 9 31 10 16 13 17 35 7 8 24 25 10 11 26 27 11 28 29 12 30 13 14 32 33 15 34 16 36 37 18 19 20 21 38 22 39 23 23 40 41 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 2.866 4.5981 8.0622 8.9282 5.4641 7.1962 8.0622 7.1962 8.9282 8.0622 8.9282 7.1962 6.3301 7.1962 8.0622 8.9282 4.5981 3.732 3.732 2.866 2.866 2 2 6.9841 6.5856 6.5856 6.9841 9.1403 9.5388 9.4651 8.0622 5.9316 6.7287 6.6592 5.4641 8.0622 9.4651 4.269 2.866 1.4631 1.4631 3.31 -0.69 -2.69 0.81 0.81 -1.19 -0.69 -2.19 -2.19 0.31 -1.19 0.81 0.31 1.81 2.31 1.81 0.31 0.81 1.81 0.31 2.31 0.81 1.81 -0.6074 -1.2977 -2.0823 -2.7726 -2.7726 -2.0823 -0.88 -3.31 -0.1649 -0.1649 2.12 1.43 2.93 2.12 2.12 -0.31 0.5 2.12 8 8 8 8 8 8 8 8 8 8 8 8 4 4 10 12 14 15 18 18 19 20 21 22 10 16 12 14 15 16 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21000000000000000000000000000000000000003C408000000000000001C000001F00100000000C08C19E0C3C8092C81000A8033577540082802035022008D8A13864D80820F2C0D591842108609600C8C9871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-<I>N</I>-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoranyl-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18FN3O/c19-16-5-1-3-14(11-16)18(23)22-12-15-4-2-8-21-17(15)13-6-9-20-10-7-13/h1-6,8,11,20H,7,9-10,12H2,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XVNJVAKBKKHVHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.14339037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18FN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCC=C1C2=C(C=CC=N2)CNC(=O)C3=CC(=CC=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCC=C1C2=C(C=CC=N2)CNC(=O)C3=CC(=CC=C3)F 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 2021.05.07 311.14339037 23 0 0 0 0 0 0 0 1 -1