1187089 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 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 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 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 29 11 43 8 13 31 14 28 25 26 9 10 30 11 12 17 18 14 16 32 19 20 15 16 22 33 25 34 26 35 21 36 23 37 24 29 27 38 24 39 40 41 42 28 44 45 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 5 10 9 30 2 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 4 3 2 6.4641 4.732 8.2241 2.134 4.732 5.5981 3.866 6.4641 5.5981 3.866 7.3301 7.3301 6.4641 3.866 3 3.866 3 3 8.2241 2.134 2.134 3 2.134 9.1301 9.1301 3 5.269 5.269 5.0611 6.4641 4.403 3 4.403 3 8.2169 1.597 1.597 3 1.597 7.001 9.6659 9.6659 -2.5173 -3.5173 -2.5173 0.4827 0.4827 1.448 2.9827 1.4827 1.9827 1.9827 1.4827 2.9827 -0.0173 1.9827 2.9827 3.4827 2.9827 1.4827 -1.0173 0.4827 -1.5173 3.5173 -0.0173 -1.0173 3.4827 1.9827 3.0035 1.9618 -2.5173 1.1727 0.1727 3.2927 4.1027 3.2927 0.8627 -1.3273 1.1027 4.1373 0.2927 -1.3273 4.1027 1.6727 0.1727 3.3156 1.6498 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 15 17 18 19 20 21 22 23 27 14 28 25 26 5 11 12 17 18 14 16 19 20 15 16 22 25 26 21 23 24 27 24 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B21800000000000000000000000000000000000003C7881000000000000B1FC00001F00100800000C2CC19E143CC6F2C81200A0033467440482802031622008D8A03D6C980A26E2D2919384700866D011D8D80790C0F00E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(S)-4-pyridyl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(S)-pyridin-4-yl-[3-(trifluoromethyl)anilino]methyl]-8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(<I>S</I>)-pyridin-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(S)-pyridin-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(S)-pyridin-4-yl-[[3-(trifluoromethyl)phenyl]amino]methyl]quinolin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(S)-4-pyridyl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16F3N3O/c23-22(24,25)16-4-1-5-17(13-16)28-19(15-8-11-26-12-9-15)18-7-6-14-3-2-10-27-20(14)21(18)29/h1-13,19,28-29H/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCIDUOPFFXWXFB-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.12454663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16F3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)NC(C2=CC=NC=C2)C3=C(C4=C(C=CC=N4)C=C3)O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)N[C@@H](C2=CC=NC=C2)C3=C(C4=C(C=CC=N4)C=C3)O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.12454663 29 1 1 0 0 0 0 0 1 -1