49795563 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 16 16 18 18 19 19 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 30 31 32 32 32 12 15 22 26 23 26 17 29 32 15 20 17 25 40 12 13 33 34 17 35 14 15 16 18 19 21 20 36 22 37 39 24 38 23 24 41 27 28 42 43 29 44 30 45 31 31 46 47 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 12 4 11 17 35 3 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 11.4989 12.4989 11.4989 5.4153 2 3.3938 7.4989 10.4989 3.603 7.4989 5.4153 5.9989 4.4691 3.603 4.4691 3.603 6.9989 2.737 2.737 2.737 4.4691 2.737 3.603 4.4691 8.4989 2.4051 8.9989 8.9989 9.9989 9.9989 10.4989 11.4989 5.9527 5.1642 6.2806 2.2001 2.2001 5.006 2.2001 7.1889 5.006 2.5338 1.8155 8.6889 8.6889 10.3089 11.1189 -1.8054 -0.8054 0.1946 -2.4761 2.4957 3.3004 -0.8054 -0.8054 -2.6714 -2.5374 -0.8667 -1.6714 -1.1714 -0.6714 -2.1714 0.3286 -1.6714 -1.1714 0.8286 -2.1714 0.8286 1.8286 2.3286 1.8286 -2.5374 3.4035 -1.6714 -3.4035 -1.6714 -3.4035 -2.5374 -0.8054 -0.5575 -0.2998 -2.2237 -0.8614 0.5186 0.5186 -2.4814 -3.0744 2.1386 4.01 3.5952 -1.1345 -3.9404 -3.9404 -2.5374 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 13 14 16 16 18 19 21 22 23 25 25 27 28 29 30 15 20 17 14 15 18 19 21 20 22 24 23 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371C07B39800000000000000000000000000001224000003C608000000000005801D000001F00100000000C1CE19A173CCE92C81400A8023577540282882031222008D8217EEC981F2672C4B19FAF382AE6D419DEE807B8DDF38EA0000102000040004000020400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-<I>N</I>-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyloxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethoxy)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H15F3N2O5/c23-22(24,25)32-14-3-1-2-13(9-14)27-20(28)19-10-16-15(6-7-26-21(16)31-19)12-4-5-17-18(8-12)30-11-29-17/h1-9,19H,10-11H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MPWVSHJQQOVLBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.09330607 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H15F3N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=NC=CC(=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC(=CC=C5)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=NC=CC(=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC(=CC=C5)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.09330607 32 1 0 1 0 0 0 0 1 -1