60474359 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 16 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 1 2 3 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 14 14 16 17 17 18 18 19 19 19 21 21 22 22 23 25 25 26 26 27 28 29 31 31 31 32 32 32 20 23 30 30 30 15 24 30 27 31 28 32 12 15 39 16 20 12 13 33 34 35 36 17 18 15 16 37 38 23 21 40 22 41 20 25 26 24 42 24 43 44 27 45 29 46 28 29 47 48 49 50 51 52 53 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 5.4071 3.5996 4.9964 3.3783 4.9116 4.7751 2.866 4.5981 3.3292 3.7891 3.1482 3.736 3.5549 3.5103 3.917 4.0981 4.5494 2.9672 4.5981 4.5981 4.9562 3.3739 5.0981 4.3684 3.732 5.4641 3.732 4.5981 5.4641 4.1874 2 5.4641 2.6342 2.7175 4.25 4.1667 2.9963 3.0796 2.7126 4.9139 2.3505 5.5728 3.0094 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -2.6948 7.7826 7.5614 6.3858 0.0833 6.1646 -6.2826 -7.2826 0.7878 -2.6948 2.5104 1.7014 3.4239 -0.9347 -0.0212 -1.7438 3.5285 4.233 -4.2826 -3.2826 4.442 5.1465 -1.7438 5.251 -4.7826 -4.7826 -5.7826 -6.2826 -5.7826 6.9736 -5.7826 -7.7826 2.8571 2.0644 1.3547 2.1474 -0.588 -1.3807 0.723 3.0269 4.1681 4.5068 5.6481 -1.2422 -4.4726 -4.4726 -6.0926 -5.2457 -5.4726 -6.3195 -8.3195 -8.0926 -7.2457 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 13 16 17 18 19 19 21 22 25 26 27 28 20 23 16 20 17 18 23 21 22 25 26 24 24 27 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B398040000000000000000000000000016000000030600000000000000001D000001F04100000000C0CC5DE16B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[4-(trifluoromethyloxy)phenyl]ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21F3N2O4S/c1-29-18-8-5-15(11-19(18)30-2)21-27-16(13-32-21)12-20(28)26-10-9-14-3-6-17(7-4-14)31-22(23,24)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYMLPGHNWIMOEW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.11741282 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21F3N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCC3=CC=C(C=C3)OC(F)(F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCC3=CC=C(C=C3)OC(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.11741282 32 0 0 0 0 0 0 0 1 -1