69383525 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 9 9 9 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 39 18 20 26 27 13 15 18 17 26 50 20 21 53 24 27 60 33 76 77 14 20 40 16 41 42 16 43 44 45 46 18 19 47 22 23 48 25 27 49 29 51 52 54 55 56 26 30 57 28 58 59 31 61 62 65 66 67 32 63 64 33 68 69 34 35 70 71 36 72 37 73 38 74 38 75 39 1 1 1 2 2 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 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 13 8 20 14 40 2 1 17 9 19 18 47 2 1 19 17 22 23 48 3 1 21 10 25 27 49 1 1 24 11 26 30 57 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 3.2247 2 2.7071 9.6709 6.4716 8.7615 7.2489 8.9971 8.3132 7.0062 6.3813 2.7247 8.131 8.3402 9.7341 9.329 9.0203 8.9971 9.9143 7.265 6.1402 10.7493 9.9733 7.0884 5.1742 8.0544 6.6402 4.9154 11.6433 6.8296 3.9495 5.8637 3.6907 5.6049 5.1566 4.639 4.1907 3.9318 2.9659 7.444 8.3411 7.7238 10.0995 10.2706 9.9186 9.2002 9.5443 9.3966 6.0592 7.7763 11.1192 10.3235 7.4981 9.3544 10.0099 10.5922 6.4896 4.5566 5.1202 5.7825 5.5331 4.9694 6.8837 7.4473 11.3656 12.1976 11.9211 3.3318 3.8954 4.3083 3.7447 6.0433 5.3171 4.4785 3.7523 2.5643 2.2863 -4.4067 -3.6996 -2.4748 2.3043 3.1742 -1.8878 -0.5599 2.5654 -0.2148 1.5995 -0.7324 3.8078 3.0654 4.0372 3.2325 4.1403 0.4923 1.5654 0.0442 2.5654 1.0995 0.5945 -0.954 -1.4396 1.3583 -1.1807 0.2335 2.3242 0.1464 -2.4055 2.5831 -2.6643 3.549 -3.6302 -1.9572 -3.889 -2.216 -3.1819 -3.4408 3.5659 4.6572 4.1033 2.7317 3.5433 4.3321 4.7468 0.8237 -0.2969 1.7142 0.0952 1.0921 1.0451 1.2221 -0.9906 -1.5729 -0.9174 -1.6 1.3043 0.7407 -0.8929 2.3783 2.9419 -3.0231 -2.4595 -0.4079 -0.1314 0.7007 2.529 1.9654 3.603 4.1666 -4.0686 -1.3583 -4.4879 -1.7776 4.4067 3.3694 6 6 3 6 5 8 8 8 8 8 8 13 17 19 21 24 32 32 34 35 36 37 40 19 23 25 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 878 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 4 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 00000371F07BB980000000000000000000000000000160000000300000000000000000010000001F00100000000D28C19814320083C000008802215210000200002000000888818800880860328091319420002096008888071889C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12R)-9-(4-aminobutyl)-3-sec-butyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12R)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>R</I>)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12R)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12R)-9-(4-azanylbutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6R,9S,12R)-9-(4-aminobutyl)-3-sec-butyl-6-[4-(trifluoromethyl)benzyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H38F3N5O4/c1-3-16(2)22-26(39)35-14-6-8-21(35)25(38)32-19(7-4-5-13-31)23(36)33-20(24(37)34-22)15-17-9-11-18(12-10-17)27(28,29)30/h9-12,16,19-22H,3-8,13-15,31H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t16?,19-,20+,21+,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKYQAFZAJPLDHC-RMTVTTMNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.28758920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H38F3N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)C(F)(F)F)CCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=C(C=C3)C(F)(F)F)CCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.28758920 39 5 4 1 0 0 0 0 1 -1