24771824 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 9 9 9 8 8 7 7 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 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 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 28 28 29 29 29 30 31 32 33 33 33 17 21 26 13 14 17 17 22 43 9 22 31 26 32 13 15 34 35 14 15 36 37 38 39 40 41 16 18 42 19 20 21 44 23 45 24 25 24 46 47 27 48 28 31 49 30 50 30 32 33 51 52 53 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 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 12.7583 14.1244 13.7583 3.732 9.7942 5.4641 4.5981 3.732 2.866 11.5263 6.3301 7.1962 5.4641 6.3301 7.1962 8.0622 4.5981 8.0622 8.9282 7.1962 8.9282 3.732 7.1962 8.0622 2.866 10.6603 2 10.6603 12.3923 11.5263 2 12.3923 13.2583 5.9316 6.7287 7.8067 7.4082 4.8535 5.252 6.7287 5.9316 8.5991 5.135 9.4651 6.6592 6.6592 8.0622 2.866 1.4631 10.1233 11.5263 1.4631 12.9292 -1.134 -1.5 -2.866 0.5 -4 0.5 2 3.5 4 -4 -1 0.5 -0.5 1 -0.5 -1 1 -2 -2.5 -2.5 -3.5 2.5 -3.5 -4 2 -3.5 2.5 -2.5 -2.5 -2 3.5 -3.5 -2 -1.475 -1.475 0.3923 1.0826 -0.3923 -1.0826 1.475 1.475 -0.69 2.31 -2.19 -2.19 -3.81 -4.62 1.38 2.19 -2.19 -1.38 3.81 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 18 18 19 20 21 22 23 25 26 27 28 29 29 9 22 31 26 32 19 20 21 23 24 25 24 27 28 31 30 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1800000000000000000000000000000000000003C58B100000000000001F000001F00180000000C04C19A143DB693C81400AA0232677400928C2231A2201DD8203E6C988C26E2C4B19B8EB828FCDF13C8E82790D0100E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-pyridazinyl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-pyridazin-3-yl-4-[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]benzylidene]piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BATCTBJIJJEPHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.15690938 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20F3N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.15690938 33 0 0 0 0 0 0 0 1 -1