55963500 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 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 21 21 22 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 33 33 33 34 34 34 18 22 14 15 32 33 12 13 15 20 27 47 20 26 10 11 14 35 12 36 37 13 38 39 40 41 42 43 16 17 18 19 20 21 23 22 44 25 45 24 24 46 48 26 49 50 28 29 30 51 31 52 32 53 32 54 34 55 56 57 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 5.4641 2 2.866 8.0622 12.3923 6.3301 8.9282 8.0622 4.5981 5.4641 4.5981 6.3301 5.4641 3.732 7.1962 3.732 7.1962 4.5981 2.866 8.0622 6.3301 2.866 4.5981 3.732 6.3301 7.1962 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 13.2583 14.1244 4.5981 5.8626 5.0656 3.9875 4.386 6.9407 6.5422 5.0656 5.8626 2.3291 5.7932 5.135 8.9282 3.732 5.7932 7.1962 9.2573 10.6603 10.6603 12.0632 13.6569 12.8598 13.8144 14.6613 14.4344 2 4 0.5 -0.5 -4 -0.5 -2 -3.5 0.5 1 -0.5 0.5 -1 1 -1 2 -2 2.5 2.5 -2.5 -2.5 3.5 3.5 4 -3.5 -4 -2.5 -3.5 -2 -4 -2.5 -3.5 -3.5 -4 1.12 1.475 1.475 -0.3923 -1.0826 0.3923 1.0826 -1.475 -1.475 2.19 -2.19 3.81 -1.38 4.62 -3.81 -4.62 -3.81 -1.38 -4.62 -2.19 -3.025 -3.025 -4.5369 -4.31 -3.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 18 19 21 22 23 25 27 27 28 29 30 31 20 26 18 19 20 21 23 22 25 24 24 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000000000000003C788100000000000001D000001F00100000000D0CE19A0E3FF693C81400A802B777740082882935222009D8213E6CD88C26FAC4FD9B8639A8ECD613C8E9E7BCC9C08E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-difluorophenyl)-[1-[2-(4-ethoxyanilino)pyridine-3-carbonyl]-4-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-difluorophenyl)-[1-[[2-(4-ethoxyanilino)-3-pyridinyl]-oxomethyl]-4-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-difluorophenyl)-[1-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperidin-4-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-difluorophenyl)-[1-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperidin-4-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,5-bis(fluoranyl)phenyl]-[1-[2-[(4-ethoxyphenyl)amino]pyridin-3-yl]carbonylpiperidin-4-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-difluorophenyl)-[1-[2-(p-phenetidino)nicotinoyl]-4-piperidyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25F2N3O3/c1-2-34-20-8-6-19(7-9-20)30-25-21(4-3-13-29-25)26(33)31-14-11-17(12-15-31)24(32)22-16-18(27)5-10-23(22)28/h3-10,13,16-17H,2,11-12,14-15H2,1H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHIKGUPRHKUQQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.18639799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25F2N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCC(CC3)C(=O)C4=C(C=CC(=C4)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCC(CC3)C(=O)C4=C(C=CC(=C4)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.18639799 34 0 0 0 0 0 0 0 1 -1