60196364 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 9 9 9 9 9 9 9 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 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 25 26 26 26 28 28 29 29 29 30 30 31 31 32 32 33 33 35 22 36 36 36 37 37 37 19 24 19 26 34 16 23 25 27 34 14 27 34 16 17 18 38 19 39 20 42 43 21 40 41 44 22 47 48 22 45 46 49 24 50 51 52 53 27 54 55 28 29 56 30 31 57 58 59 32 60 33 61 35 37 35 36 62 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 16 11 15 19 39 1 1 19 8 16 9 44 2 1 26 9 28 29 56 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 3.732 2 2.366 3.366 4.5981 5.5981 3.5981 8.0622 6.3301 11.5054 8.0622 9.8418 9.0327 10.0109 6.3301 7.1962 6.3301 5.4641 7.1962 5.4641 4.5981 4.5981 8.9282 8.9282 8.0622 6.3301 8.9282 5.4641 7.1962 5.4641 4.5981 4.5981 3.732 10.5109 3.732 2.866 4.5981 6.8671 6.46 5.8626 5.0656 6.5422 6.9407 6.6592 4.386 3.9875 5.0656 5.8626 4.5981 9.1403 9.5388 9.5388 9.1403 7.4516 7.8501 6.8671 7.5062 7.7331 6.8862 6.001 4.5981 3.1951 -3.6488 0.3512 1.7172 -0.0148 4.8512 3.8512 3.8512 -0.1488 -0.1488 -3.8807 -2.1488 -3.242 -4.6433 -4.8512 -2.1488 -1.6488 -3.1488 -1.6488 -0.6488 -3.6488 -2.1488 -3.1488 -1.6488 -0.6488 -3.1488 0.8512 -3.6488 1.3512 1.3512 2.3512 0.8512 2.8512 1.3512 -3.9852 2.3512 0.8512 3.8512 -2.4588 -1.2238 -1.1738 -1.1738 -3.7314 -3.0411 -0.9588 -1.5662 -2.2564 -4.1237 -4.1237 -3.7688 -2.2314 -1.5411 -0.7564 -0.0662 -3.0411 -3.7314 0.5412 0.8143 1.6612 1.8882 2.6612 0.2312 2.6612 6 5 5 8 8 8 8 8 8 16 19 26 28 28 30 31 32 33 39 9 9 30 31 32 33 35 35 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 851 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07BB1C00000000000000000000000000001000000003C6080000000000000010000001F00080000000D3CF19817330883000400AA02226234000200012000000088001808881A662280B118B7300024C0019CA80790C0E00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)-4-morpholinyl]methyl]-1,2,4-triazol-3-one IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluoranylcyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholino]methyl]-1,2,4-triazol-3-one InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C23H25F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h8-10,12-13,17,19-20H,2-7,11H2,1H3/t12-,13?,17?,19+,20-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RRFQFDMDZFLXRY-GTQYJQEFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 5.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 538.181488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C23H25F7N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 538.458422 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N=N3)C4CCC(CC4)F SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N=N3)C4CCC(CC4)F Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 75.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 538.181488 37 3 3 0 0 0 0 0 1 1