1684 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 9 9 9 8 8 8 7 7 7 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 2 3 4 4 5 5 6 6 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 24 25 25 25 26 27 27 27 12 13 7 19 9 26 24 23 26 23 11 12 28 29 19 30 31 32 33 14 15 17 20 18 21 17 18 23 34 35 22 36 37 38 39 40 41 24 42 25 43 44 45 27 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 4.5411 3.1443 2.923 4.8198 3.8968 5.3198 3.5878 4.0108 5.6288 3.9538 3.0878 3.9538 4.8198 3.9538 5.6859 4.8198 3.9538 5.6859 3.0878 3.0878 6.5519 2.2788 4.8198 2.5878 2 4.3198 3.732 4.1659 4.5644 2.8757 2.4772 3.7418 3.3432 3.4169 6.2228 2.7778 2.5508 3.3978 6.2419 7.0888 6.8619 1.6891 1.4984 1.6356 2.5016 6.0311 6.2524 4.8556 -0.9045 -4.4923 4.6343 -5.4434 3.6833 3.6833 -2.4045 -2.9045 -1.4045 0.0955 0.5955 0.5955 2.0955 1.5955 1.5955 -3.9045 0.0955 0.0955 -4.4923 3.0955 -5.4434 -6.2524 4.6343 5.4434 -2.9871 -2.2968 -2.3219 -3.0122 -0.8219 -1.5122 1.9055 1.9055 0.6324 -0.2145 -0.4414 -0.4414 -0.2145 0.6324 -4.3007 -5.8879 -6.754 -6.6168 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 9 13 13 14 15 16 16 19 22 7 19 9 26 24 23 26 23 14 15 17 18 17 18 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3180000000000000000000000000000162C0000030000000000000000001F000001F00040000000C0CA19F12339696181400A903A77276008288092422A0219821366CDA8C2EBA84B99B8639A8E6C51B88E947D2D0620E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KQOXLKOJHVFTRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.13002593 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18F3N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.13002593 27 0 0 0 0 0 0 0 1 -1