4094716 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 56 57 58 59 60 61 62 16 9 9 9 8 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 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 1 1 1 2 3 4 5 5 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 24 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 34 6 7 10 20 35 35 35 26 27 28 13 14 18 21 22 19 28 57 28 29 58 16 36 37 15 38 39 17 42 43 17 40 41 44 45 19 23 24 24 25 26 47 48 27 46 49 25 50 51 52 55 56 53 54 30 31 32 59 33 60 34 35 34 61 62 2 2 1 1 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 2 1 1 2 1 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 7.1962 8.0622 9.0622 7.0622 9.7942 6.6962 7.6962 7.1962 3.732 8.0622 5.4641 6.3301 3.732 2.866 2 2.866 2 4.5981 5.4641 6.3301 8.9282 8.0622 4.5981 6.3301 5.4641 9.7942 8.9282 6.3301 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 8.0622 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 7.4516 9.3267 8.5297 7.8501 4.0611 6.8671 5.4641 8.5297 9.3267 10.4048 10.0063 4.9272 5.7932 6.6592 8.0622 9.4651 9.4651 -3.25 5.25 4.25 4.25 -4.75 -4.116 -2.384 -0.25 -1.25 -3.75 -0.25 1.25 -0.25 -1.75 -1.25 0.25 -0.25 -1.75 -1.25 -2.75 -3.25 -4.75 -2.75 -1.75 -3.25 -3.75 -5.25 0.25 1.75 2.75 1.25 3.25 1.75 2.75 4.25 -0.3577 0.3326 -2.225 -2.225 0.7249 0.7249 -1.1423 -1.8326 0.3326 -0.3577 -4.6423 -2.775 -2.775 -5.3326 -3.06 -1.44 -3.87 -5.725 -5.725 -3.8577 -3.1674 0.06 1.56 3.06 0.63 1.44 3.06 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 20 23 29 29 30 31 32 33 19 23 24 24 25 25 30 31 32 33 34 34 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 811 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07BB9804000000000000000000000000000000000003C7881000000000000014000001F04104000000C08E1D81631C183C00402880224425070C200102102000888180874888A6022C0919197200C689402D8C8271080000E00040040200000200008008040000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 1-[5-morpholinosulfonyl-2-(1-piperidyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 1-[5-(4-morpholinylsulfonyl)-2-(1-piperidinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(5-morpholin-4-ylsulfonyl-2-piperidin-1-yl-phenyl)-3-[3-(trifluoromethyl)phenyl]urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 1-(5-morpholinosulfonyl-2-piperidino-phenyl)-3-[3-(trifluoromethyl)phenyl]urea InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-5-4-6-18(15-17)27-22(31)28-20-16-19(35(32,33)30-11-13-34-14-12-30)7-8-21(20)29-9-2-1-3-10-29/h4-8,15-16H,1-3,9-14H2,(H2,27,28,31) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 VXSXFVGIRSTLBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 512.170511 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C23H27F3N4O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 512.54509 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 99.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 512.170511 35 0 0 0 0 0 0 0 1 3