24817717 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 9 9 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 32 32 32 11 18 16 9 21 23 26 14 15 16 17 22 25 12 13 33 14 34 35 15 36 37 38 39 40 41 17 19 20 22 21 42 24 43 23 44 45 46 25 47 48 27 29 28 49 30 32 31 50 31 51 52 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 2.2212 2 3.618 10.0046 10.8707 8.0559 5.9736 10.0046 9.0341 12.6027 10.0046 9.1386 10.8707 9.1386 10.8707 10.0046 9.1386 10.8707 8.2251 10.8707 7.5559 11.7367 6.5614 11.7367 12.6027 4.9791 4.3913 3.3968 4.5724 2.9901 3.5778 2.809 9.4677 8.9266 8.528 11.4812 11.0827 8.528 8.9266 11.0827 11.4812 8.0962 10.3337 11.7367 6.7323 6.0042 11.7367 13.1397 4.6435 4.9368 2.3735 3.3257 -4.8794 -3.4826 -4.6582 2.8794 -1.6206 -2.823 -2.6614 -0.1206 -2.6151 3.3794 1.8794 1.3794 1.3794 0.3794 0.3794 -1.1206 -1.6206 3.3794 -1.2138 4.3794 -1.957 2.8794 -1.8524 4.8794 4.3794 -2.5569 -3.3659 -3.2614 -1.6434 -2.3479 -1.5388 -4.0704 2.1894 1.962 1.2718 1.2718 1.962 0.4871 -0.2032 -0.2032 0.4871 -0.6074 4.6894 2.2594 -1.2564 -1.5806 5.4995 4.6894 -3.9323 -1.1418 -2.2831 -0.9725 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 10 17 18 18 19 20 24 26 26 27 28 29 30 9 21 17 22 25 19 20 22 21 24 25 27 29 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001600000003C588000000000000001F000001F00040000000C1CE19E163C8693181400A903B577560682882037622028D821FF6CDA0F66FAC4B59F9739A8E6C619DAE9C7BFD4120E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3-pyridyloxy)-1-piperidyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3-pyridinyloxy)-1-piperidinyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3-pyridyloxy)piperidino]-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20F3N3O4/c23-22(24,25)15-3-1-4-17(11-15)30-14-19-12-20(27-32-19)21(29)28-9-6-16(7-10-28)31-18-5-2-8-26-13-18/h1-5,8,11-13,16H,6-7,9-10,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WFQCNFVRHZBMQZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14059061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1OC2=CN=CC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1OC2=CN=CC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14059061 32 0 0 0 0 0 0 0 1 -1