tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate

C30H40BrF2N3O4Si — CID 58860914

IUPACtert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)cc2)c2nc3cc(F)c(F)cc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C30H40BrF2N3O4Si/c1-29(2,3)40-28(37)35-13-11-21(12-14-35)30(38,20-7-9-22(31)10-8-20)27-34-25-17-23(32)24(33)18-26(25)36(27)19-39-15-16-41(4,5)6/h7-10,17-18,21,38H,11-16,19H2,1-6H3
InChIKeyRQOZSUHFHBXTAF-UHFFFAOYSA-N
MW652.65 g/mol
LogP7.27
Rot. Bonds8

About tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 58860914) has the molecular formula C30H40BrF2N3O4Si and a molecular weight of 652.65 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID58860914
Molecular FormulaC30H40BrF2N3O4Si
Molecular Weight652.65 g/mol
Exact Mass651.19
IUPAC Nametert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)cc2)c2nc3cc(F)c(F)cc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C30H40BrF2N3O4Si/c1-29(2,3)40-28(37)35-13-11-21(12-14-35)30(38,20-7-9-22(31)10-8-20)27-34-25-17-23(32)24(33)18-26(25)36(27)19-39-15-16-41(4,5)6/h7-10,17-18,21,38H,11-16,19H2,1-6H3
InChIKeyRQOZSUHFHBXTAF-UHFFFAOYSA-N
XLogP7.27
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 58860914) is tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)cc2)c2nc3cc(F)c(F)cc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is RQOZSUHFHBXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrF2N3O4Si/c1-29(2,3)40-28(37)35-13-11-21(12-14-35)30(38,20-7-9-22(31)10-8-20)27-34-25-17-23(32)24(33)18-26(25)36(27)19-39-15-16-41(4,5)6/h7-10,17-18,21,38H,11-16,19H2,1-6H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 652.65 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)-[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58860914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).