57525862 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 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 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 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 23 23 23 24 25 26 26 27 28 31 31 31 29 29 29 14 16 19 29 30 31 11 12 14 27 30 28 30 13 17 15 32 33 16 18 16 20 21 22 34 19 35 22 24 36 25 37 38 24 25 26 39 40 27 28 41 42 43 44 45 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 2.366 2 3.366 8.86 7.587 3.732 14.4366 7.2764 13.1474 12.7902 6.3301 7.587 6.3301 7.86 8.5655 7.2764 5.4641 5.4641 4.5981 9.2334 8.8762 4.5981 10.5225 10.2119 9.8547 11.501 12.1689 11.8117 2.866 13.458 14.7472 6.9732 7.5664 5.4641 5.4641 9.0407 8.4621 4.0611 10.6259 10.0473 11.9763 11.3976 14.1579 14.9398 15.3365 2.563 1.197 0.831 1.197 2.9523 2.197 -2.0018 0.3923 -0.845 -2.5398 0.697 -0.5582 1.697 1.197 -0.7644 2.0018 0.197 2.197 1.697 -0.0201 -1.715 0.697 -1.1769 -0.2264 -1.9212 -1.3831 -0.6388 -2.3336 1.697 -1.7955 -2.9523 -0.6456 -1.1779 -0.423 2.817 0.5692 -2.1764 0.387 0.2351 -2.5105 -0.0495 -2.7951 -3.1449 -3.5416 -2.7597 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 13 15 15 17 18 19 20 21 23 23 26 26 27 30 28 30 13 17 18 20 21 22 19 22 24 25 24 25 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B39800000000000000000000000000001600000003C608000000000005801D000001F00000000000C0CC19A163FD697081400A802B57774008288293522A009D821AE6CD88C2EBAC4FDFB8435A86CC613C8E9E7BEDCF2CEC0400100000200008080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indoline-2,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxy-5-pyrimidinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethyloxy)indole-2,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-methoxypyrimidin-5-yl)benzyl]-5-(trifluoromethoxy)isatin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H14F3N3O4/c1-30-20-25-9-14(10-26-20)13-4-2-12(3-5-13)11-27-17-7-6-15(31-21(22,23)24)8-16(17)18(28)19(27)29/h2-10H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URBNWVPUQVHHIN-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 2021.05.07 429.09364042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H14F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.09364042 31 0 0 0 0 0 0 0 1 -1