1153878 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 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 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 1 1 2 3 4 4 5 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 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 33 33 34 34 35 35 36 32 18 21 26 29 27 29 12 18 48 19 20 21 9 10 23 30 11 30 13 14 37 15 38 39 16 40 41 17 42 43 17 44 45 46 47 19 49 50 22 51 52 23 24 25 53 54 26 55 28 56 27 28 57 58 59 31 32 33 34 35 60 36 61 36 62 63 1 2 2 1 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2 5.9378 6.8038 12.0801 12.0801 6.8038 7.6698 5.0717 4.9672 4.1582 3.489 5.9378 5.9378 5.0717 5.0717 4.2057 4.2057 6.8038 7.6698 8.5358 6.8038 9.4018 5.9378 10.2679 9.4018 11.1339 11.1339 10.2679 12.6637 3.989 3.5823 2.5878 4.1701 2.181 3.7634 2.7688 5.9378 6.1498 6.5483 5.4702 4.6732 4.6732 5.4702 3.9936 3.5951 3.5951 3.9936 7.3407 7.8818 8.2804 8.9344 8.1373 5.5392 6.3363 10.2679 8.8649 10.2679 13.1246 13.1246 4.7867 1.5644 4.1278 2.5167 1.94 -0.9715 1.5285 0.3332 -1.2763 -2.4715 0.0285 0.5285 1.523 0.1217 0.8649 -2.9715 -3.9715 -2.4715 -4.4715 -2.9715 -3.9715 -1.4715 -0.9715 0.5285 0.5285 0.0285 0.0285 0.5285 -0.9715 0.0285 -0.9715 -1.4715 -0.4715 1.7309 2.6444 2.749 3.4535 3.6625 4.367 4.4715 -2.3515 -4.5541 -3.8639 -1.9966 -1.9966 -4.9465 -4.9465 -2.3889 -3.0792 -3.8639 -4.5541 -2.7815 -1.5541 -0.8639 1.0034 1.0034 -0.4465 -0.4465 1.1485 -1.2815 -2.0915 -0.8863 -0.0568 3.3886 3.7273 4.8686 5.0379 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 22 22 24 25 26 27 31 31 32 33 34 35 9 10 30 11 30 24 25 26 28 27 28 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 756 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000000000000000000000000000001624000003060C000000000004801D000001F00180000000C2CC19B0F311E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-ethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-tetrazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-<I>N</I>-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-2-[5-(2-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-keto-ethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27FN6O4/c26-20-9-5-4-8-19(20)25-28-30-32(29-25)15-24(34)31(14-23(33)27-18-6-2-1-3-7-18)13-17-10-11-21-22(12-17)36-16-35-21/h4-5,8-12,18H,1-3,6-7,13-16H2,(H,27,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UZOLEEMIHWQKON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.20778153 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27FN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=CC=C5F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=CC=C5F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.20778153 36 0 0 0 0 0 0 0 1 -1