53313028 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 54 55 56 57 58 59 60 61 62 63 9 9 9 9 9 9 9 9 9 8 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 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 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 27 27 29 30 30 30 31 32 32 33 35 35 35 37 37 38 38 39 39 40 40 41 41 42 44 34 34 34 43 43 43 44 44 44 21 28 36 45 63 45 19 26 47 23 28 51 36 37 58 19 21 25 22 21 26 28 24 46 27 31 29 34 29 48 49 32 35 50 31 33 36 52 33 53 54 55 56 57 38 40 39 59 41 43 42 60 42 61 62 45 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 54 55 56 57 58 59 60 61 62 63 0.3608 0 1.3674 15.6525 15.2865 14.2865 6.6248 6.2588 7.6248 4.3942 6.1263 10.4564 8.8568 7.9908 4.3942 6.9923 11.3224 3.5282 3.5282 5.2602 4.3942 2.6343 7.8583 1.7282 2.6343 5.2602 7.8583 6.1263 1.7282 9.5904 8.7243 8.7243 9.5904 0.8641 6.9923 10.4564 12.1884 13.0545 13.9205 12.1884 13.9205 13.0545 14.7865 7.1248 7.9908 2.6414 4.3942 2.6414 5.7972 1.1924 6.9923 8.7243 8.7243 10.1273 7.3023 6.4554 6.6823 11.3224 13.0545 11.6515 14.4574 13.0545 9.3938 6.1031 4.7356 4.3749 7.7631 6.3971 8.1291 1.732 0.366 0 8.2631 8.2631 5.7631 0.866 2.366 5.2631 6.7631 7.2631 6.7631 5.7631 6.7631 7.2631 5.2285 7.2631 5.7423 7.2978 5.7631 8.2631 7.2631 6.7839 7.2631 6.7631 8.7631 8.2631 5.239 8.7631 6.7631 6.7631 7.2631 6.7631 5.7631 5.7631 5.2631 7.2631 0.866 1.366 4.6085 4.6431 7.9177 5.4531 7.096 6.1431 6.1431 9.3831 8.5731 9.3001 9.0731 8.2262 7.8831 7.8831 5.4531 5.4531 4.6431 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 18 18 19 20 20 22 23 23 24 25 27 30 30 32 37 37 38 39 40 41 19 26 19 21 25 22 21 26 24 27 31 29 29 32 31 33 33 38 40 39 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B39C00000000000000000000000000000000000003060C1000000000000815000001F00100800000C0CC1981432C882C002008802A5D658008200002502000888810864C808203AC89591842188609400C8C9C71C89C09E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1<I>H</I>-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4-oxidanylidene-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-keto-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-7-(trifluoromethyl)-1H-quinoline-3-carboxamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H17F6N3O3.C2HF3O2/c1-13-5-6-14(23(37)34-17-4-2-3-15(10-17)25(27,28)29)9-20(13)35-24(38)19-12-33-21-11-16(26(30,31)32)7-8-18(21)22(19)36;3-2(4,5)1(6)7/h2-12H,1H3,(H,33,36)(H,34,37)(H,35,38);(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCHSQEBSZUMGTH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.11027414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H18F9N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.11027414 45 0 0 0 0 0 0 0 2 -1