3179837 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 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 17 21 26 29 27 29 12 17 46 18 20 21 9 10 23 30 11 30 13 14 37 15 38 39 16 40 41 16 42 43 44 45 18 19 47 48 49 50 22 51 52 23 24 25 53 54 26 55 28 56 27 28 57 58 59 31 32 33 34 60 35 61 36 62 36 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 2 1 1 1 2 1 2 1 1 1 18 7 17 19 47 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 3.3296 5.3147 7.9128 11.4571 11.4571 4.4487 7.0468 6.1808 5.3717 6.9898 6.6808 3.5827 2.6691 3.4782 2 2.5 5.3147 6.1808 6.1808 7.9128 7.0468 8.7788 6.1808 9.6448 8.7788 10.5109 10.5109 9.6448 12.0407 5.6808 5.093 5.4997 4.0984 4.9119 3.5107 3.9174 4.1026 2.9791 2.1675 3.543 4.0982 1.5851 1.4984 1.9336 2.6916 4.4487 6.1808 6.8008 6.1808 5.5608 8.3113 7.5143 5.9687 5.5702 9.6448 8.2419 9.6448 12.5016 12.5016 6.1163 3.8463 5.1641 2.8941 -4.3874 1.8874 1.3874 3.1922 1.5827 3.3874 2.8874 0.3875 -0.2003 -0.2003 -1.1514 2.8874 3.2942 1.8929 2.551 1.685 2.8874 3.3874 4.3874 3.3874 1.8874 2.8874 1.3874 3.3874 1.8874 2.8874 1.8874 1.3874 2.3874 -1.1514 -1.9604 -2.8739 -1.8559 -3.683 -2.6649 -3.5784 2.5498 3.8311 3.6586 1.2763 1.8929 3.0118 2.1866 1.4328 1.0954 4.0075 2.7675 4.3874 5.0075 4.3874 3.8624 3.8624 1.9701 1.2798 4.0075 1.5774 0.7675 1.9727 2.8022 -2.9388 -1.2895 -4.2494 -2.6001 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 18 22 22 24 25 26 27 31 31 32 33 34 35 9 10 30 11 30 19 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 2021.05.07 763 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 00000371E07BB9000000000000000000000000000001E244000030600000000000004801D000001F00180000000C2CC19B0F331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclopentylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-piperonyl-amino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27FN6O4/c1-16(25(34)27-20-4-2-3-5-20)31(13-17-6-11-21-22(12-17)36-15-35-21)23(33)14-32-29-24(28-30-32)18-7-9-19(26)10-8-18/h6-12,16,20H,2-5,13-15H2,1H3,(H,27,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGCNUERNYYWTLQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 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 CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F 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 1 0 1 0 0 0 0 1 -1