20657898 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 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 6 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 7 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 36 36 36 37 37 37 15 17 15 20 35 14 16 19 23 35 13 23 35 15 18 38 39 17 40 41 42 43 21 22 23 44 45 24 46 47 25 48 26 49 27 28 31 50 31 51 29 52 30 53 32 33 32 34 54 55 36 56 57 37 58 59 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 14 10 18 15 38 2 1 15 7 14 8 39 2 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 4.0981 3.732 5.0981 2 2.366 3.366 8.9282 7.1962 12.3714 8.9282 10.7078 9.8988 10.8769 8.0622 8.0622 9.7942 9.7942 7.1962 8.9282 7.1962 7.1962 6.3301 9.7942 6.3301 6.3301 5.4641 6.3301 5.4641 5.4641 4.5981 5.4641 4.5981 5.4641 3.732 11.3769 4.5981 2.866 8.0622 8.0622 10.0063 10.4048 10.4048 10.0063 8.3176 8.7162 7.8067 7.4082 7.7331 6.3301 6.3301 4.9272 6.8671 5.4641 4.9272 4.0611 6.0747 5.6762 3.3335 4.1306 3.3022 4.6682 5.0342 1.6682 0.3022 2.0342 -0.3318 -0.3318 -4.0637 -2.3318 -3.4251 -4.8263 -5.0342 -1.8318 -0.8318 -1.8318 -0.8318 -2.3318 -3.3318 0.6682 -3.3318 -1.8318 -3.8318 1.1682 -3.8318 -2.3318 2.1682 0.6682 2.6682 1.1682 -3.3318 2.1682 3.6682 0.6682 -4.1682 4.1682 1.1682 -2.4518 -0.2118 -2.4144 -1.7241 -0.9395 -0.2492 -3.2241 -3.9144 0.5605 1.2508 -3.6418 -1.2118 -4.4518 -2.0218 2.4782 0.0482 -3.6418 2.4782 3.5605 4.2508 0.1933 0.1933 5 5 8 8 8 8 8 8 8 8 8 8 8 8 14 15 18 18 21 22 24 24 25 26 27 28 29 30 18 8 21 22 25 26 27 28 31 31 29 30 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 819 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1C00000000000000000000000000001000000003C6080000000000000014000001F00080000000C28F19817310883000400AA0222623400820001200000088800180C881A662280B119B7300864C0019CA80790C0E00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2S,3S)-2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenyl-morpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2S,3S)-2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenyl-4-morpholinyl]methyl]-1,2,4-triazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2<I>S</I>,3<I>S</I>)-2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2S,3S)-2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2S,3S)-2-[[3,5-bis[2,2,2-tris(fluoranyl)ethyl]phenyl]methoxy]-3-phenyl-morpholin-4-yl]methyl]-1,2,4-triazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2S,3S)-2-[3,5-bis(2,2,2-trifluoroethyl)benzyl]oxy-3-phenyl-morpholino]methyl]-1,2,4-triazol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22F6N4O3/c25-23(26,27)11-15-8-16(12-24(28,29)30)10-17(9-15)14-37-21-20(18-4-2-1-3-5-18)34(6-7-36-21)13-19-31-22(35)33-32-19/h1-5,8-10,20-21H,6-7,11-14H2/t20-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NGKFHOKFXJEKSF-LEWJYISDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.15960955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22F6N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC(C(N1CC2=NC(=O)N=N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)CC(F)(F)F)CC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CO[C@@H]([C@@H](N1CC2=NC(=O)N=N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)CC(F)(F)F)CC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.15960955 37 2 2 0 0 0 0 0 1 -1