4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid

C26H32BrF2N3O4Si — CID 154382527

IUPAC4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(COC2(c3ccc(Br)cc3)CCN(C(=O)O)CC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C26H32BrF2N3O4Si/c1-37(2,3)13-12-35-17-32-23-15-21(29)20(28)14-22(23)30-24(32)16-36-26(18-4-6-19(27)7-5-18)8-10-31(11-9-26)25(33)34/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,33,34)
InChIKeyALFLWXVQCTZHIZ-UHFFFAOYSA-N
MW596.55 g/mol
LogP6.58
Rot. Bonds9

About 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid

4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 154382527) has the molecular formula C26H32BrF2N3O4Si and a molecular weight of 596.55 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID154382527
Molecular FormulaC26H32BrF2N3O4Si
Molecular Weight596.55 g/mol
Exact Mass595.13
IUPAC Name4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(COC2(c3ccc(Br)cc3)CCN(C(=O)O)CC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C26H32BrF2N3O4Si/c1-37(2,3)13-12-35-17-32-23-15-21(29)20(28)14-22(23)30-24(32)16-36-26(18-4-6-19(27)7-5-18)8-10-31(11-9-26)25(33)34/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,33,34)
InChIKeyALFLWXVQCTZHIZ-UHFFFAOYSA-N
XLogP6.58
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid (CID 154382527) is 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCn1c(COC2(c3ccc(Br)cc3)CCN(C(=O)O)CC2)nc2cc(F)c(F)cc21.
What is the InChIKey of 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is ALFLWXVQCTZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrF2N3O4Si/c1-37(2,3)13-12-35-17-32-23-15-21(29)20(28)14-22(23)30-24(32)16-36-26(18-4-6-19(27)7-5-18)8-10-31(11-9-26)25(33)34/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,33,34).
What are the key properties of 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid?
4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 596.55 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-[[5,6-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 154382527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).