67190528 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 9 9 9 8 8 8 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 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 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 30 30 30 31 31 31 28 28 28 8 10 29 30 29 13 21 9 12 14 32 33 11 13 12 16 34 15 17 18 20 22 21 35 19 36 23 37 25 28 24 38 39 26 40 25 41 27 29 42 27 43 44 31 45 46 47 48 49 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 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 48 49 10.9939 11.9939 10.9939 6.4103 2.866 2 3.732 6.9939 7.9939 5.4641 5.4641 6.4103 4.5981 8.4939 4.5981 4.5981 9.4939 7.9939 9.9939 3.732 3.732 5.4641 8.4939 3.732 9.4939 5.4641 4.5981 10.9939 2.866 2 2 7.8863 8.5765 6.6029 4.5981 9.8039 7.3739 3.1951 3.1951 6.001 8.1839 9.8039 6.001 4.5981 1.788 1.3894 1.38 2 2.62 2.616 3.616 4.616 1.0792 -3.116 -1.616 1.384 1.884 1.884 1.384 2.384 2.6887 0.884 2.75 -0.116 2.884 2.75 3.616 3.616 -0.616 2.384 -0.616 4.482 -1.616 4.482 -1.616 -2.116 3.616 -2.116 -3.616 -4.616 1.2734 1.6719 3.278 3.504 2.2131 3.616 -0.306 2.694 -0.306 5.019 5.019 -1.926 -2.736 -3.0334 -3.7237 -4.616 -5.236 -4.616 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 10 10 11 11 14 14 15 15 16 17 18 19 20 22 23 24 26 8 10 13 21 12 11 13 12 16 17 18 20 22 21 19 23 25 24 26 25 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 613 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31800000000000000000000000000001200000003C608000000000005801FC00001F00000000000C0CE19E163E8ED2081440A803B4F74C0482882037622008D821BF6CD80E26F2C4B5BB873928E4C011D8E987BCD9F39E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-7-furo[2,3-c]pyridinyl]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[3-(trifluoromethyl)benzyl]furo[2,3-c]pyridin-7-yl]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MEJZSSKJKAFWRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12387792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12387792 31 0 0 0 0 0 0 0 1 -1