azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate

C114H151BrF17N21O19S2Si4 — CID 167618876

About azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate

azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate (PubChem CID 167618876) has the molecular formula C114H151BrF17N21O19S2Si4 and a molecular weight of 2699.94 g/mol. Its IUPAC name is azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate.

Molecular Properties

• Compound Name: azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate
• PubChem CID: 167618876
• Molecular Formula: C114H151BrF17N21O19S2Si4
• Molecular Weight: 2699.94 g/mol
• Exact Mass: 2696.90
• IUPAC Name: azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate
• SMILES: C.CC(=O)c1cn(COCC[Si](C)(C)C)c(-c2c(-c3ccc(F)cc3)ncn2CC(F)(F)F)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(-c2[nH]cnc2-c2ccc(F)cc2)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(Br)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(C=O)n1.CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1.Cc1ccc(S(=O)C([C-]=[NH2+])c2ccc(F)cc2)cc1.N.O.O.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C26H25F4N7O.C22H26F4N4O2Si.C21H27FN4O3Si.C15H14FNOS.C13H22N2O4Si.C12H21BrN2O3Si.C3H2F6O3S.CH3F.CH4.H3N.2H2O/c1-35-10-12-36(13-11-35)20-8-6-19(7-9-20)33-25(38)21-14-31-24(34-21)23-22(17-2-4-18(27)5-3-17)32-16-37(23)15-26(28,29)30;1-15(31)18-11-29(14-32-9-10-33(2,3)4)21(28-18)20-19(16-5-7-17(23)8-6-16)27-13-30(20)12-22(24,25)26;1-5-29-21(27)17-12-26(14-28-10-11-30(2,3)4)20(25-17)19-18(23-13-24-19)15-6-8-16(22)9-7-15;1-11-2-8-14(9-3-11)19(18)15(10-17)12-4-6-13(16)7-5-12;1-5-19-13(17)11-8-15(12(9-16)14-11)10-18-6-7-20(2,3)4;1-5-18-11(16)10-8-15(12(13)14-10)9-17-6-7-19(2,3)4;4-2(5,6)1-12-13(10,11)3(7,8)9;1-2;;;;/h2-9,14,16H,10-13,15H2,1H3,(H,31,34)(H,33,38);5-8,11,13H,9-10,12,14H2,1-4H3;6-9,12-13H,5,10-11,14H2,1-4H3,(H,23,24);2-9,15H,17H2,1H3;8-9H,5-7,10H2,1-4H3;8H,5-7,9H2,1-4H3;1H2;1H3;1H4;1H3;2*1H2/i;;;;;;;1D
• InChIKey: LOMBFCPVVUHGHW-IEHJNSKQSA-N
• XLogP: 23.00
• TPSA: 533.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2699.94
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate?

The IUPAC name of azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate (CID 167618876) is azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate.

What is the SMILES notation for azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate?

The canonical SMILES for azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate is C.CC(=O)c1cn(COCC[Si](C)(C)C)c(-c2c(-c3ccc(F)cc3)ncn2CC(F)(F)F)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(-c2[nH]cnc2-c2ccc(F)cc2)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(Br)n1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(C=O)n1.CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1.Cc1ccc(S(=O)C([C-]=[NH2+])c2ccc(F)cc2)cc1.N.O.O.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CF.

What is the InChIKey of azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate?

The InChIKey is LOMBFCPVVUHGHW-IEHJNSKQSA-N. The full InChI is InChI=1S/C26H25F4N7O.C22H26F4N4O2Si.C21H27FN4O3Si.C15H14FNOS.C13H22N2O4Si.C12H21BrN2O3Si.C3H2F6O3S.CH3F.CH4.H3N.2H2O/c1-35-10-12-36(13-11-35)20-8-6-19(7-9-20)33-25(38)21-14-31-24(34-21)23-22(17-2-4-18(27)5-3-17)32-16-37(23)15-26(28,29)30;1-15(31)18-11-29(14-32-9-10-33(2,3)4)21(28-18)20-19(16-5-7-17(23)8-6-16)27-13-30(20)12-22(24,25)26;1-5-29-21(27)17-12-26(14-28-10-11-30(2,3)4)20(25-17)19-18(23-13-24-19)15-6-8-16(22)9-7-15;1-11-2-8-14(9-3-11)19(18)15(10-17)12-4-6-13(16)7-5-12;1-5-19-13(17)11-8-15(12(9-16)14-11)10-18-6-7-20(2,3)4;1-5-18-11(16)10-8-15(12(13)14-10)9-17-6-7-19(2,3)4;4-2(5,6)1-12-13(10,11)3(7,8)9;1-2;;;;/h2-9,14,16H,10-13,15H2,1H3,(H,31,34)(H,33,38);5-8,11,13H,9-10,12,14H2,1-4H3;6-9,12-13H,5,10-11,14H2,1-4H3,(H,23,24);2-9,15H,17H2,1H3;8-9H,5-7,10H2,1-4H3;8H,5-7,9H2,1-4H3;1H2;1H3;1H4;1H3;2*1H2/i;;;;;;;1D;;;;.

What are the key properties of azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate?

azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate has a molecular weight of 2699.94 g/mol, XLogP of 23.00, 45 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for azane;deuterio(fluoro)methane;ethyl 2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;[2-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethylidene]azanium;2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;1-[2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethanone;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate;dihydrate is sourced from PubChem (CID 167618876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).