benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

C32H43BrF3N3O4Si — CID 141469998

About benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 141469998) has the molecular formula C32H43BrF3N3O4Si and a molecular weight of 698.70 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• PubChem CID: 141469998
• Molecular Formula: C32H43BrF3N3O4Si
• Molecular Weight: 698.70 g/mol
• Exact Mass: 697.22
• IUPAC Name: benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• SMILES: Cc1c(Br)ccc2c1ncn2CC(O)(C[C@@H]1[C@@H](O[Si](C)(C)CC(C)(C)C)CCCN1C(=O)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C32H43BrF3N3O4Si/c1-22-24(33)14-15-25-28(22)37-21-38(25)19-31(41,32(34,35)36)17-26-27(43-44(5,6)20-30(2,3)4)13-10-16-39(26)29(40)42-18-23-11-8-7-9-12-23/h7-9,11-12,14-15,21,26-27,41H,10,13,16-20H2,1-6H3/t26-,27+,31?/m1/s1
• InChIKey: GQDIIUIVKOZCKM-SCSQSSOESA-N
• XLogP: 8.23
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.70
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 141469998) is benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

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

The canonical SMILES for benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is Cc1c(Br)ccc2c1ncn2CC(O)(C[C@@H]1[C@@H](O[Si](C)(C)CC(C)(C)C)CCCN1C(=O)OCc1ccccc1)C(F)(F)F.

What is the InChIKey of benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is GQDIIUIVKOZCKM-SCSQSSOESA-N. The full InChI is InChI=1S/C32H43BrF3N3O4Si/c1-22-24(33)14-15-25-28(22)37-21-38(25)19-31(41,32(34,35)36)17-26-27(43-44(5,6)20-30(2,3)4)13-10-16-39(26)29(40)42-18-23-11-8-7-9-12-23/h7-9,11-12,14-15,21,26-27,41H,10,13,16-20H2,1-6H3/t26-,27+,31?/m1/s1.

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

benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 698.70 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 141469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).