3178576 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 9 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 24 27 18 25 27 20 12 18 35 13 14 20 9 10 22 28 11 28 15 16 17 18 36 37 19 38 39 40 41 42 43 44 45 46 47 48 21 23 22 24 49 50 51 26 52 25 26 53 54 55 29 30 31 32 56 33 57 34 58 34 59 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 2.181 11.8991 5.7567 11.8991 6.6227 6.6227 7.4888 4.8907 4.7861 3.9771 3.308 5.7567 7.4888 8.3548 4.8907 6.2567 5.2567 6.6227 9.2208 6.6227 10.0868 5.7567 9.2208 10.9528 10.9528 10.0868 12.4827 3.808 3.4013 2.4067 3.989 2 3.5823 2.5878 7.1597 7.7008 8.0993 8.7533 7.9562 4.5807 4.3537 5.2007 5.7198 6.5667 6.7936 5.7936 4.9467 4.7198 10.0868 5.3582 6.1552 8.6839 10.0868 12.9435 12.9435 2.0423 4.6056 1.3834 3.9467 4.6113 -0.4406 -1.7453 -2.05 0.7547 -3.2453 -0.7453 -0.2453 0.7492 -0.652 0.0911 -3.7453 -1.7453 -0.2453 -4.2453 -4.6113 -2.8793 -2.2453 -0.7453 -0.2453 -0.2453 -0.7453 -1.7453 -0.7453 -1.7453 -2.2453 -1.2453 0.9571 1.8707 1.9752 2.6797 2.8888 3.5932 3.6978 -3.5553 -2.3279 -1.6376 0.2297 0.2297 -3.7084 -4.5553 -4.7822 -4.9213 -5.1483 -4.3013 -2.5693 -2.3423 -3.1893 0.3747 -1.2202 -1.2202 -2.0553 -2.8653 -1.66 -0.8306 1.4736 2.6149 2.9536 4.0948 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 19 19 21 23 24 25 29 29 30 31 32 33 9 10 28 11 28 21 23 24 26 25 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB90000000000000000000000000000016240000030600000000000004801D000001F00180000000C8CC19B0F331E87C00400AA022372300092080220A0001C8820AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-oxo-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-2-tetrazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-<I>N</I>-[2-(<I>tert</I>-butylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(tert-butylamino)-2-keto-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25FN6O4/c1-23(2,3)25-20(31)12-29(11-15-4-9-18-19(10-15)34-14-33-18)21(32)13-30-27-22(26-28-30)16-5-7-17(24)8-6-16/h4-10H,11-14H2,1-3H3,(H,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JBEVTMLGQRHYDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.19213146 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25FN6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.19213146 34 0 0 0 0 0 0 0 1 -1