2814771 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 9 9 9 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 29 29 29 28 10 11 12 14 28 50 25 28 55 9 10 30 31 11 32 33 34 35 36 37 14 15 16 18 19 20 17 21 38 23 24 22 39 40 44 45 46 47 48 41 42 43 22 49 29 26 51 27 52 26 27 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 50 51 52 53 54 55 7.9128 6.5468 7.5468 7.0468 3.5827 5.3147 6.1808 2.5 2 3.4782 2.6691 4.4487 9.6448 5.3147 4.4487 8.7788 6.1808 10.5109 9.1448 10.1449 5.3147 6.1808 7.9128 8.7788 7.0468 7.0468 7.9128 6.1808 7.0468 2.6916 1.9336 1.4984 1.5851 4.0982 3.543 2.1675 2.9791 3.9118 6.7177 10.8209 9.6079 10.4549 10.6818 11.0478 10.2009 9.6818 8.8348 8.6079 5.3147 4.7778 7.9128 9.3158 6.5098 7.9128 5.6438 -3.75 -4.116 -2.384 -0.25 -1.25 -0.25 1.25 -0.0476 -0.9136 -0.2555 -1.6567 -1.75 3.25 -1.25 -2.75 2.75 -1.75 3.75 4.116 2.384 -3.25 -2.75 3.25 1.75 1.75 2.75 1.25 0.25 -3.25 0.5421 0.2046 -0.5492 -1.3743 -0.2555 0.3611 -2.0212 -2.1937 -3.06 -1.44 3.2131 2.074 1.847 2.694 4.06 4.2869 4.426 4.653 3.806 -3.87 0.06 3.87 1.44 3.06 0.63 1.56 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 16 16 17 21 23 24 25 25 14 15 17 21 23 24 22 22 26 27 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B2180000000000000000000000000000160000000306000000000000000014000001F00100000000E08C1181433C083C00000880224425000820000210200088800087488886022C09191942008689402C8C8271080C00F88000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-tert-butylphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-tert-butylphenyl)-3-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]urea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-tert-butylphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-tert-butylphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-tert-butylphenyl)-3-[2-pyrrolidino-5-(trifluoromethyl)phenyl]urea InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H26F3N3O/c1-21(2,3)15-6-9-17(10-7-15)26-20(29)27-18-14-16(22(23,24)25)8-11-19(18)28-12-4-5-13-28/h6-11,14H,4-5,12-13H2,1-3H3,(H2,26,27,29) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PNWMEVFAYQJRMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.202797 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H26F3N3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.45655 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCC3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 44.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.202797 29 0 0 0 0 0 0 0 1 3