lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane

C67H68BrF12LiN10O6Si2 — CID 158711072

IUPAClithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
SMILESC.C[Si](C)(C)[N-][Si](C)(C)C.Fc1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C(F)(F)F.[Li+]
InChIInChI=1S/2C20H15F4N3O2.C13H11BrF3NO2.C7H5FN2.C6H18NSi2.CH4.Li/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-19(29,10-27-11-26-16-5-3-4-14(21)18(16)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;8-5-2-1-3-6-7(5)10-4-9-6;1-8(2,3)7-9(4,5)6;;/h2*3-8,11,29H,9-10H2,1H3;3-5,20H,6-7H2,1H3;1-4H,(H,9,10);1-6H3;1H4;/q;;;;-1;;+1/t2*19-;12-;;;;/m000..../s1
InChIKeyIISLDROAYFRTQG-MTZZDEQCSA-N
MW1480.34 g/mol
LogP14.50
Rot. Bonds16

About lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane

lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane (PubChem CID 158711072) has the molecular formula C67H68BrF12LiN10O6Si2 and a molecular weight of 1480.34 g/mol. Its IUPAC name is lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane.

Molecular Properties

Compound Namelithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
PubChem CID158711072
Molecular FormulaC67H68BrF12LiN10O6Si2
Molecular Weight1480.34 g/mol
Exact Mass1478.40
IUPAC Namelithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
SMILESC.C[Si](C)(C)[N-][Si](C)(C)C.Fc1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C(F)(F)F.[Li+]
InChIInChI=1S/2C20H15F4N3O2.C13H11BrF3NO2.C7H5FN2.C6H18NSi2.CH4.Li/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-19(29,10-27-11-26-16-5-3-4-14(21)18(16)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;8-5-2-1-3-6-7(5)10-4-9-6;1-8(2,3)7-9(4,5)6;;/h2*3-8,11,29H,9-10H2,1H3;3-5,20H,6-7H2,1H3;1-4H,(H,9,10);1-6H3;1H4;/q;;;;-1;;+1/t2*19-;12-;;;;/m000..../s1
InChIKeyIISLDROAYFRTQG-MTZZDEQCSA-N
XLogP14.50
TPSA203.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.34
LogP ≤ 514.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane with MolForge

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Related Compounds

lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 157568673
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole
CID 158199309
(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-5-methylbenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]oxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 158304846
dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate
CID 159302045
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;oxolane;4-(trifluoromethyl)-1H-benzimidazole
CID 160245149
(3S)-4-(5-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 160632189
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole
CID 160957046

Frequently Asked Questions

What is the IUPAC name of lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?
The IUPAC name of lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane (CID 158711072) is lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane.
What is the SMILES notation for lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?
The canonical SMILES for lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane is C.C[Si](C)(C)[N-][Si](C)(C)C.Fc1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C(F)(F)F.[Li+].
What is the InChIKey of lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?
The InChIKey is IISLDROAYFRTQG-MTZZDEQCSA-N. The full InChI is InChI=1S/2C20H15F4N3O2.C13H11BrF3NO2.C7H5FN2.C6H18NSi2.CH4.Li/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-19(29,10-27-11-26-16-5-3-4-14(21)18(16)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;8-5-2-1-3-6-7(5)10-4-9-6;1-8(2,3)7-9(4,5)6;;/h2*3-8,11,29H,9-10H2,1H3;3-5,20H,6-7H2,1H3;1-4H,(H,9,10);1-6H3;1H4;/q;;;;-1;;+1/t2*19-;12-;;;;/m000..../s1.
What are the key properties of lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?
lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane has a molecular weight of 1480.34 g/mol, XLogP of 14.50, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(trimethylsilyl)azanide;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane is sourced from PubChem (CID 158711072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).