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

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

benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 140780213) has the molecular formula C30H37BrF3N3O4Si and a molecular weight of 668.63 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID	140780213
Molecular Formula	C30H37BrF3N3O4Si
Molecular Weight	668.63 g/mol
Exact Mass	667.17
IUPAC Name	benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILES	CC(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/C30H37BrF3N3O4Si/c1-29(2,3)42(4,5)41-25-12-9-15-37(28(39)40-18-20-10-7-6-8-11-20)24(25)16-21(38)17-36-19-35-27-23(36)14-13-22(31)26(27)30(32,33)34/h6-8,10-11,13-14,19,24-25H,9,12,15-18H2,1-5H3/t24-,25+/m1/s1
InChIKey	UKFVZFOTEKLPPF-RPBOFIJWSA-N
XLogP	7.97
TPSA	73.66 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	7.97
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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 140780213) is benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is UKFVZFOTEKLPPF-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H37BrF3N3O4Si/c1-29(2,3)42(4,5)41-25-12-9-15-37(28(39)40-18-20-10-7-6-8-11-20)24(25)16-21(38)17-36-19-35-27-23(36)14-13-22(31)26(27)30(32,33)34/h6-8,10-11,13-14,19,24-25H,9,12,15-18H2,1-5H3/t24-,25+/m1/s1.

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

benzyl (2R,3S)-2-[3-[5-bromo-4-(trifluoromethyl)benzimidazol-1-yl]-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 668.63 g/mol, XLogP of 7.97, 8 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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 140780213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).