benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

About benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 141469989) has the molecular formula C31H39BrF3N3O4Si and a molecular weight of 682.65 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID	141469989
Molecular Formula	C31H39BrF3N3O4Si
Molecular Weight	682.65 g/mol
Exact Mass	681.18
IUPAC Name	benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILES	CC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)Cn1cnc2c(C(F)(F)F)c(Br)ccc21
InChI	InChI=1S/C31H39BrF3N3O4Si/c1-30(2,3)19-43(4,5)42-26-12-9-15-38(29(40)41-18-21-10-7-6-8-11-21)25(26)16-22(39)17-37-20-36-28-24(37)14-13-23(32)27(28)31(33,34)35/h6-8,10-11,13-14,20,25-26H,9,12,15-19H2,1-5H3/t25-,26+/m1/s1
InChIKey	MGISTGSOBFBPEL-FTJBHMTQSA-N
XLogP	8.21
TPSA	73.66 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 141469989) is benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)Cn1cnc2c(C(F)(F)F)c(Br)ccc21.

What is the InChIKey of benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is MGISTGSOBFBPEL-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H39BrF3N3O4Si/c1-30(2,3)19-43(4,5)42-26-12-9-15-38(29(40)41-18-21-10-7-6-8-11-21)25(26)16-22(39)17-37-20-36-28-24(37)14-13-23(32)27(28)31(33,34)35/h6-8,10-11,13-14,20,25-26H,9,12,15-19H2,1-5H3/t25-,26+/m1/s1.

What are the key properties of benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 682.65 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 141469989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).