56588704 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 7 7 6 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 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 25 26 26 27 27 29 29 29 21 21 21 28 29 7 10 12 11 15 8 30 31 9 32 33 11 34 35 11 14 13 36 37 17 18 16 38 16 19 39 20 21 22 40 24 25 23 41 23 42 43 26 44 27 45 28 46 28 47 48 49 50 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 9.4114 8.0497 8.4315 2.866 8.9561 7.1962 9.8622 9.8622 8.9561 8.0622 8.0622 8.9446 9.8047 7.1962 6.3301 6.3301 9.7932 10.6765 5.4641 10.6534 8.9214 11.5367 11.5251 5.4641 4.5981 4.5981 3.732 3.732 2 10.0712 10.473 10.473 10.0712 9.3497 8.5515 8.3353 8.7258 7.1962 5.7932 10.6837 10.6462 12.0772 12.0584 6.001 4.5981 4.5981 3.1951 1.69 1.4631 2.31 -3.7031 -3.3213 -1.9596 3.7031 0.1684 2.2031 0.6823 1.7239 2.2378 0.7031 1.7031 -0.8315 -1.3415 0.2031 1.7031 0.7031 -2.3414 -0.8515 2.2031 -2.8514 -2.8314 -1.3615 -2.3614 3.2031 1.7031 3.7031 2.2031 3.2031 3.2031 0.0986 0.7884 1.6178 2.3076 2.7168 2.7076 -0.7168 -1.4116 -0.4169 0.3931 -0.2316 -3.4713 -1.0577 -2.6776 3.5131 1.0831 4.3231 1.8931 3.74 2.8931 2.6662 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 10 13 13 14 15 17 18 19 19 20 22 24 25 26 27 11 15 11 14 17 18 16 16 20 22 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21800000000000000000000000000000000000003C7881000000000000B1D000001F00000000000C0CC19E1632C693081400A003246244008288202132200898203E7C980C66E2C4B19B94302864C011C8E80790D0E30EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2<I>H</I>-1,5-naphthyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzyl]-3,4-dihydro-2H-1,5-naphthyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21F3N2O/c1-29-18-10-8-16(9-11-18)20-12-13-22-21(27-20)7-4-14-28(22)15-17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,8-13H,4,7,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPGKGRJKRIBENB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.16059778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21F3N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.16059778 29 0 0 0 0 0 0 0 1 -1