24899016 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 9 9 9 8 8 7 7 7 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 14 15 12 13 14 9 15 33 15 17 37 10 11 24 12 25 26 13 27 28 29 30 31 32 16 34 35 36 18 19 20 38 21 39 22 23 22 40 41 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 2 2 1 1 1 1 1 2 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 4.4641 5.4641 6.4641 3.732 4.5981 2.866 2.866 3.732 2.866 2 3.732 2 3.732 2.866 3.732 2 4.5981 4.5981 5.4641 5.4641 6.3301 6.3301 5.4641 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.3291 1.69 1.4631 2.31 3.1951 4.0611 5.4641 6.8671 6.8671 4 5 4 -5 -0.5 -3.5 -0.5 1 -1.5 -2 -2 -3 -3 -4.5 0 -5 1.5 2.5 1 3 1.5 2.5 4 -1.19 -1.4174 -2.1077 -2.1077 -1.4174 -2.8923 -3.5826 -3.5826 -2.8923 -0.19 -4.4631 -5.31 -5.5369 1.31 2.81 0.38 1.19 2.81 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07331800000000000000000000000000000000000003C4000000000000000010000001F00100000000C28C1981433C083C00000880225525000820000210200088880086488882022C0D191842008689602C8C8271080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-acetyl-4-piperidyl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-acetyl-4-piperidinyl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-acetylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-acetylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-ethanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-acetyl-4-piperidyl)-3-[3-(trifluoromethyl)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18F3N3O2/c1-10(22)21-7-5-12(6-8-21)19-14(23)20-13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12H,5-8H2,1H3,(H2,19,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MJUXDVUGMMTXGZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.13511131 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18F3N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC(=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 2021.10.14 329.13511131 23 0 0 0 0 0 0 0 1 -1