23724026 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 28 28 28 16 19 27 20 10 11 16 17 20 40 10 12 29 30 31 32 13 33 34 13 15 14 17 35 18 36 19 18 37 38 39 21 22 23 25 41 26 42 25 26 28 43 44 45 46 47 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 2.366 2 3.366 12.4545 14.1904 6.3301 11.5942 7.1962 10.6882 11.5942 10.6882 9.7942 9.7942 8.9282 8.9282 12.4583 8.0622 8.0622 13.3263 6.3301 5.4641 5.4641 4.5981 3.732 4.5981 3.732 15.0583 2.866 11.0818 10.2836 12.2051 11.8033 10.2836 11.0818 8.9282 8.9282 7.5252 13.7266 12.9296 7.1962 6.001 4.5981 4.5981 3.1951 15.3662 15.5964 14.7504 -0.4683 -1.8343 -2.2003 -0.8585 0.1349 1.6657 0.6449 0.1657 2.2003 1.6865 0.131 1.6657 0.6657 0.1657 2.1657 0.1415 0.6657 1.6657 0.6382 0.6657 0.1657 -0.8343 0.6657 -0.8343 -1.3343 0.1657 0.6315 -1.3343 2.6794 2.6701 1.5804 2.2702 -0.3388 -0.348 -0.4543 2.7857 1.9757 1.1116 1.1147 -0.4543 -1.1443 1.2857 -1.9543 0.4757 0.0934 0.9394 1.1696 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 17 21 21 22 23 24 24 13 15 14 17 18 18 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31800000000000000000000000000000000000003C6080000000000000B14000001F00100000000C08E1981632C083C004008802255250028200002502000888014864C80A2032C09595852108609600D8C9871888808EC8000040001000009000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methoxy-1-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(2-methoxyacetyl)-3,4-dihydro-1<I>H</I>-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methoxyethanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFZMDWWWNYNTCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.13477696 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19F3N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC(=O)N1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.13477696 28 0 0 0 0 0 0 0 1 -1