lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane

C53H83Br2F2LiN10O9Si2 — CID 158427124

IUPAClithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(N)cccc2F)C1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C26H39BrFN5O4Si.C16H24FN3O2.C10H17BrN2O3Si.CH4.Li/c1-26(2,3)37-25(35)29-18-9-8-12-32(15-18)22-19(28)10-7-11-20(22)30-24(34)23-31-21(27)16-33(23)17-36-13-14-38(4,5)6;1-16(2,3)22-15(21)19-11-6-5-9-20(10-11)14-12(17)7-4-8-13(14)18;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h7,10-11,16,18H,8-9,12-15,17H2,1-6H3,(H,29,35)(H,30,34);4,7-8,11H,5-6,9-10,18H2,1-3H3,(H,19,21);6H,4-5,7H2,1-3H3,(H,14,15);1H4;/q;;;;+1/p-1/t18-;11-;;;/m11.../s1
InChIKeyHBENOPARUOJZNE-SOTKFJQMSA-M
MW1265.22 g/mol
LogP7.71
Rot. Bonds17

About lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane

lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane (PubChem CID 158427124) has the molecular formula C53H83Br2F2LiN10O9Si2 and a molecular weight of 1265.22 g/mol. Its IUPAC name is lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane.

Molecular Properties

Compound Namelithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane
PubChem CID158427124
Molecular FormulaC53H83Br2F2LiN10O9Si2
Molecular Weight1265.22 g/mol
Exact Mass1262.44
IUPAC Namelithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(N)cccc2F)C1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C26H39BrFN5O4Si.C16H24FN3O2.C10H17BrN2O3Si.CH4.Li/c1-26(2,3)37-25(35)29-18-9-8-12-32(15-18)22-19(28)10-7-11-20(22)30-24(34)23-31-21(27)16-33(23)17-36-13-14-38(4,5)6;1-16(2,3)22-15(21)19-11-6-5-9-20(10-11)14-12(17)7-4-8-13(14)18;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h7,10-11,16,18H,8-9,12-15,17H2,1-6H3,(H,29,35)(H,30,34);4,7-8,11H,5-6,9-10,18H2,1-3H3,(H,19,21);6H,4-5,7H2,1-3H3,(H,14,15);1H4;/q;;;;+1/p-1/t18-;11-;;;/m11.../s1
InChIKeyHBENOPARUOJZNE-SOTKFJQMSA-M
XLogP7.71
TPSA232.49 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.22
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane?
The IUPAC name of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane (CID 158427124) is lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane.
What is the SMILES notation for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane?
The canonical SMILES for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane is C.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(N)cccc2F)C1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+].
What is the InChIKey of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane?
The InChIKey is HBENOPARUOJZNE-SOTKFJQMSA-M. The full InChI is InChI=1S/C26H39BrFN5O4Si.C16H24FN3O2.C10H17BrN2O3Si.CH4.Li/c1-26(2,3)37-25(35)29-18-9-8-12-32(15-18)22-19(28)10-7-11-20(22)30-24(34)23-31-21(27)16-33(23)17-36-13-14-38(4,5)6;1-16(2,3)22-15(21)19-11-6-5-9-20(10-11)14-12(17)7-4-8-13(14)18;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;;/h7,10-11,16,18H,8-9,12-15,17H2,1-6H3,(H,29,35)(H,30,34);4,7-8,11H,5-6,9-10,18H2,1-3H3,(H,19,21);6H,4-5,7H2,1-3H3,(H,14,15);1H4;/q;;;;+1/p-1/t18-;11-;;;/m11.../s1.
What are the key properties of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane?
lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane has a molecular weight of 1265.22 g/mol, XLogP of 7.71, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane is sourced from PubChem (CID 158427124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).