24406489 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 16 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 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 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 28 29 30 5 6 8 16 31 31 31 23 11 12 19 23 45 24 25 51 13 32 33 14 34 35 15 36 37 15 38 39 40 41 17 18 19 42 21 43 20 21 22 44 46 47 48 24 49 50 26 27 29 52 30 53 29 30 31 54 55 2 2 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 10.6603 2 2.366 3.366 11.6603 9.6602 8.0622 10.6603 8.9282 6.3301 11.5263 9.7942 11.5263 9.7942 10.6603 10.6603 9.7942 11.5263 9.7942 10.6603 11.5263 10.6603 8.0622 7.1962 5.4641 5.4641 4.5981 3.732 4.5981 3.732 2.866 11.7383 12.1369 9.1836 9.5822 12.1369 11.7383 9.5822 9.1836 11.0588 10.2617 9.2573 12.0632 12.0632 8.9282 10.0403 10.6603 11.2803 6.7976 7.5947 6.3301 6.001 4.5981 4.5981 3.1951 1.183 -3.817 -2.451 -4.183 1.183 1.183 -0.317 2.183 -1.817 -1.317 2.683 2.683 3.683 3.683 4.183 0.183 -0.317 -0.317 -1.317 -1.817 -1.317 -2.817 -1.317 -1.817 -1.817 -2.817 -1.317 -2.817 -3.317 -1.817 -3.317 2.1004 2.7907 2.7907 2.1004 3.5754 4.2656 4.2656 3.5754 4.658 4.658 -0.007 -0.007 -1.627 -2.437 -2.817 -3.437 -2.817 -2.2919 -2.2919 -0.697 -3.127 -0.697 -3.937 -1.507 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 25 25 26 27 28 28 17 18 19 21 20 21 26 27 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B31804000000000000000000000000000000000003C6080000000000000014000001F04104000000C08C1D81432C182C00002880225525070C20010210200088898886488086022C091B194200C609400C8C8071080000E18000000200200003000000040040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-methyl-5-(1-piperidylsulfonyl)phenyl]-2-[4-(trifluoromethyl)anilino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-methyl-5-(1-piperidinylsulfonyl)phenyl]-2-[4-(trifluoromethyl)anilino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)anilino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)anilino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methyl-5-piperidin-1-ylsulfonyl-phenyl)-2-[[4-(trifluoromethyl)phenyl]amino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-methyl-5-piperidinosulfonyl-phenyl)-2-[4-(trifluoromethyl)anilino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24F3N3O3S/c1-15-5-10-18(31(29,30)27-11-3-2-4-12-27)13-19(15)26-20(28)14-25-17-8-6-16(7-9-17)21(22,23)24/h5-10,13,25H,2-4,11-12,14H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJQYLKZWCVBCQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.14904730 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24F3N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CNC3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CNC3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.14904730 31 0 0 0 0 0 0 0 1 -1