49783427 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 9 9 9 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 14 16 12 13 14 9 16 34 16 18 40 10 11 25 12 26 27 13 28 29 30 31 32 33 15 17 35 36 37 38 39 19 20 22 41 23 42 22 23 24 43 44 1 1 1 2 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 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 8.1962 7.1962 6.1962 2 5.4641 3.732 6.3301 7.1962 5.4641 5.4641 4.5981 4.5981 3.732 2.866 2.866 6.3301 2 7.1962 8.0622 6.3301 7.1962 8.0622 6.3301 7.1962 5.4641 5.6762 6.0747 4.9966 4.1996 4.1996 4.9966 3.52 3.1215 6.8671 3.0781 3.4766 1.69 1.4631 2.31 7.7331 8.5991 5.7932 8.5991 5.7932 4 5 4 -3 0 -3 -1.5 0 -2 -3 -1.5 -3.5 -2 -3.5 -4.5 -0.5 -5 1 1.5 1.5 3 2.5 2.5 4 -1.38 -3.5826 -2.8923 -1.025 -1.025 -3.975 -3.975 -1.4174 -2.1077 -1.81 -5.0826 -4.3923 -4.4631 -5.31 -5.5369 -0.31 1.19 1.19 2.81 2.81 8 8 8 8 8 8 18 18 19 20 21 21 19 20 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31800000000000000000000000000000000000003C4000000000000000010000001F00100000000C28C1981433C083C00000880225525000820000210200088881086488882022C0D191842008689602C8C8271080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propanoyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(1-oxopropyl)-4-piperidinyl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-propionyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20F3N3O2/c1-2-14(23)22-9-7-13(8-10-22)21-15(24)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,2,7-10H2,1H3,(H2,20,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPJZJKZKPMESQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.15076138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20F3N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.15076138 24 0 0 0 0 0 0 0 1 -1