68984256 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 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 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 16 17 17 17 18 18 19 19 20 22 23 23 24 24 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 25 25 25 13 22 14 28 16 29 21 11 21 36 12 13 13 15 18 12 32 33 22 15 16 34 20 19 21 23 20 35 24 25 37 38 26 39 27 40 27 41 42 30 43 44 31 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 3.1242 2.0252 2.9152 6.2731 3.732 5.4641 3.2008 4.783 4.6551 5.4641 4.3763 4.9641 5.4641 4.5981 4.5981 5.4641 4.602 6.3301 4.0142 6.3301 4.1953 5.9641 5.5965 4.421 3.0197 6.0033 5.4155 2.866 6.3301 2 6.3301 3.8623 3.9456 4.0611 6.8671 5.3997 6.8671 6.3285 5.961 4.0565 6.6199 5.6676 3.2646 2.4675 6.9407 6.5422 1.69 1.4631 2.31 5.7101 6.3301 6.9501 4.0384 4.9284 6.0274 -0.0677 -3.6555 -4.6555 3.3104 2.6059 -0.0677 -1.6555 1.6923 0.8833 -0.6555 -3.1555 -2.1555 -3.6555 4.3284 -2.1555 5.1374 -3.1555 3.4149 0.8833 4.433 6.051 5.0329 5.3465 6.1555 -3.1555 -5.1555 -3.6555 -6.1555 2.039 1.2463 -1.8455 -1.8455 2.6707 -3.4655 1.3849 3.9314 6.5526 5.4113 6.7219 -2.6806 -2.6806 -5.2632 -4.5729 -3.1186 -3.9655 -4.1925 -6.1555 -6.7755 -6.1555 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 9 10 10 12 14 14 16 17 17 18 19 23 24 26 13 22 12 13 15 18 22 15 16 20 19 23 20 24 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 577 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CE19E16328692C81440A8032D72D4048288202F62200888A1BFACD80F66BA84B53B9F392AE6C6119AA987FAFCBECEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-diethoxyphenyl)-4-oxazolyl]methyl]-2-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21F3N2O4/c1-3-29-18-10-9-14(11-19(18)30-4-2)21-27-15(13-31-21)12-26-20(28)16-7-5-6-8-17(16)22(23,24)25/h5-11,13H,3-4,12H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IEUFWOORSOSUCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14534164 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21F3N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14534164 31 0 0 0 0 0 0 0 1 -1