46180760 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 9 9 9 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 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 6 7 7 7 8 8 8 9 9 10 10 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 21 22 23 24 24 25 25 26 27 27 28 29 29 30 30 31 31 31 32 33 34 34 34 18 19 9 58 18 20 47 11 26 27 19 53 11 23 13 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 22 24 22 23 25 48 26 28 49 28 50 51 29 30 52 32 54 33 55 32 33 34 56 57 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 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 2 3 4 6.8457 13.4006 14.5761 6.6646 3 13.5816 2.5 2.191 9.8292 10.417 8.8347 11.4115 8.2469 11.9993 7.2524 12.9938 5.6701 4.0878 5.0823 3.5 5.2634 3.681 3.809 3 4.2688 2.134 3.866 3 2.134 3.866 3 9.6583 10.3865 10.5879 9.8598 9.0056 8.2774 11.2406 11.9688 8.076 8.8042 12.1702 11.4421 6.9168 5.3345 5.6278 3.0644 4.3987 4.0167 13.3295 1.597 4.403 1.597 4.403 14.9406 -5.0706 -6.0706 -5.0706 3.5998 3.7816 5.3997 1.8772 -1.0706 5.5042 0.4682 -0.4828 3.2862 4.0952 3.3907 3.9907 2.5817 4.7997 2.6862 4.6952 1.9818 1.2773 1.1727 0.4682 2.8953 2.1908 -0.4828 -2.0706 2.9998 -2.5706 -2.5706 -4.0706 -3.5706 -3.5706 -5.0706 2.6902 3.0144 4.6912 4.367 3.9867 3.6625 3.3947 3.7189 1.9857 2.3099 5.3957 5.0715 1.3108 0.6063 3.3969 2.2556 -0.6744 3.5662 6.0706 -2.2606 -2.2606 -3.8806 -3.8806 5.9013 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 20 20 21 21 23 24 25 27 27 29 30 31 31 11 26 11 23 22 24 22 25 26 28 28 29 30 32 33 32 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 658 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB18000000000000000000000000000016000000030600000000000000001D000001F001C0800000C08C19E143CC092D80000AA03357754008204243192003898213874980860F2C09191942008609400C8C8071888808E08000040000000001000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxyamino)-8-oxo-N-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]octanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-hydroxy-N-[3-[1-[4-(trifluoromethyl)phenyl]-4-triazolyl]phenyl]octanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-hydroxy-<I>N</I>-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]octanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-hydroxy-N-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]octanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-oxidanyl-N-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]phenyl]octanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxyamino)-8-keto-N-[3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]caprylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24F3N5O3/c24-23(25,26)17-10-12-19(13-11-17)31-15-20(28-30-31)16-6-5-7-18(14-16)27-21(32)8-3-1-2-4-9-22(33)29-34/h5-7,10-15,34H,1-4,8-9H2,(H,27,32)(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KQEPMGXFJLJMIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.18312413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24F3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)C3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)C3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.18312413 34 0 0 0 0 0 0 0 1 -1