25069816 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 16 9 9 9 8 8 8 8 7 7 7 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 2 3 4 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 5 6 9 17 27 27 27 20 26 27 15 16 12 20 38 20 21 45 13 14 28 15 29 30 16 31 32 33 34 35 36 18 19 37 39 40 41 42 43 44 22 23 24 46 25 47 26 48 26 49 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3 7.3301 8.3301 6.3301 2 4 4.732 7.3301 3 3 3.866 3 3.866 2.134 3.866 2.134 3 2.134 3.866 3.866 4.732 4.732 5.5981 5.5981 6.4641 6.4641 7.3301 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 3 2.4631 1.824 1.597 2.444 3.556 4.403 4.176 3.3291 4.1951 5.5981 5.5981 7.001 -4 5.5 4.5 4.5 -4 -4 0 3.5 -3 0 1.5 -1 -1.5 -1.5 -2.5 -2.5 -5 -5.5 -5.5 0.5 2 3 1.5 3.5 2 3 4.5 -0.69 -1.6077 -0.9174 -0.9174 -1.6077 -3.0826 -2.3923 -2.3923 -3.0826 -5.62 0.31 -4.9631 -5.81 -6.0369 -6.0369 -5.81 -4.9631 1.81 3.31 0.88 4.12 1.69 8 8 8 8 8 8 21 21 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 591 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39804000000000000000000000000000000000003C4000000000000000010000001F0410400000082CC5D014B3C682C00402880024425070C208002122000888800E6C888C2622C4F19B8430286CD613C8E827B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethoxy)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propan-2-ylsulfonyl-4-piperidinyl)-3-[4-(trifluoromethoxy)phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-isopropylsulfonyl-4-piperidyl)-3-[4-(trifluoromethoxy)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFHZANLWUWANDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.12831185 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H22F3N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.12831185 27 0 0 0 0 0 0 0 1 -1