60159559 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 9 8 8 8 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 29 29 29 30 30 30 23 8 14 15 28 30 11 13 15 14 16 15 17 40 16 10 11 14 31 12 32 33 34 35 13 36 37 38 39 18 19 20 21 22 23 41 24 42 26 43 27 44 25 25 45 29 28 46 28 47 48 49 50 51 52 53 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 11 14 31 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 9.0146 8.044 9.0146 2.5878 9.8806 7.235 10.7466 7.0659 9.0146 9.8806 9.0146 10.7466 10.7466 8.1486 9.8806 6.5659 10.7466 5.5714 9.8806 11.6127 5.1646 4.9836 9.8806 11.6127 10.7466 4.1701 3.989 3.5823 10.7466 2 8.4776 10.2791 9.4821 8.404 8.8025 11.3572 10.9587 10.9587 11.3572 11.2836 9.3437 12.1496 5.529 5.2357 12.1496 3.9179 3.6246 10.1266 10.7466 11.3666 2.5016 1.6356 1.4984 -3.3512 4.1433 -0.3512 3.0671 1.1488 2.742 -0.3512 4.3512 2.6488 3.1488 1.6488 2.6488 1.6488 3.1488 0.1488 3.4852 -1.3512 3.3807 -1.8512 -1.8512 2.4671 4.1897 -2.8512 -2.8512 -3.3512 2.3626 4.0851 3.1716 -4.3512 3.8761 2.3388 3.6237 3.6237 1.7564 1.0662 2.5411 3.2314 1.0662 1.7564 -0.0412 -1.5412 -1.5412 1.9655 4.7561 -3.1612 1.7962 4.5867 -4.3512 -4.9712 -4.3512 4.2405 4.3777 3.5117 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 9 17 17 18 18 19 20 21 22 23 24 26 27 8 14 14 16 16 14 19 20 21 22 23 24 26 27 25 25 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000001600000003C608000000000000001D000001F00140000000D0CC19B0E33D687D81400A902277276008288092122A02988213E6C988C2EBAC4F99B8430286ED713C8E82798D1020E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-fluoro-4-methyl-phenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-fluoro-4-methylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-fluoro-4-methylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-fluoro-4-methylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-fluoranyl-4-methyl-phenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-fluoro-4-methyl-phenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23FN4O3/c1-14-5-8-17(12-19(14)23)24-22(28)27-11-3-4-16(13-27)21-25-20(26-30-21)15-6-9-18(29-2)10-7-15/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXCCZLGAKIXYIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17541877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23FN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)N2CCCC(C2)C3=NC(=NO3)C4=CC=C(C=C4)OC)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)N2CCCC(C2)C3=NC(=NO3)C4=CC=C(C=C4)OC)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17541877 30 1 0 1 0 0 0 0 1 -1