24818907 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 9 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 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 5 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 19 20 20 21 22 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 30 30 30 22 24 9 20 13 10 13 18 11 19 16 11 31 32 14 15 17 19 16 17 33 23 34 35 21 36 37 38 39 40 21 22 41 42 43 44 45 46 26 27 26 28 30 47 29 48 29 49 50 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 11.1032 12.1032 13.1032 10.3712 9.4006 6.5212 6.3402 5.1646 8.4225 5.3457 4.7579 3.5823 6.928 3.7634 2.9945 7.9225 3.1756 6.7469 4.5768 9.5052 8.5916 10.3712 2 11.2372 12.1032 11.2372 12.1032 12.9693 12.9693 12.1032 5.5166 4.7884 3.5112 2.8236 3.5518 2.559 6.1805 6.9991 7.3133 4.829 8.4627 10.5832 10.9818 2.0648 1.3834 1.9352 10.7003 12.1032 13.5062 13.5062 3.8362 4.8362 3.8362 0.8362 -1.6583 0.0179 -1.7047 -3.3227 -1.8662 -1.6002 -2.4092 -4.0272 -0.8957 -2.3046 -4.8362 -1.0002 -3.1137 -2.6182 -4.1317 -0.6638 -0.257 -0.1638 -4.7317 1.3362 2.8362 2.3362 0.8362 2.3362 1.3362 3.8362 -1.0042 -1.3284 -1.7382 -5.4322 -5.108 -3.0488 -2.8704 -3.1846 -2.366 -4.6981 0.3494 -0.7464 -0.0561 -4.1151 -4.6669 -5.3483 2.6462 0.2162 2.6462 1.0262 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 11 12 12 14 16 20 24 24 25 25 27 28 9 20 11 19 16 14 17 19 17 21 21 26 27 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001600000003C400000000000000001F000001F00040000000C0CE19E163E8693181400A903B577560282882037222028D821FE6CDA0D66FAC4B59F9639A8E6C619CAE9C7BFD4120E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(5-ethylpyridin-2-yl)methyl]-<I>N</I>-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(28)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBFOFLRDLIZQNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.14567599 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.14567599 30 0 0 0 0 0 0 0 1 -1