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

C31H41BrF3N3O4Si — CID 140780190

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

benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 140780190) has the molecular formula C31H41BrF3N3O4Si and a molecular weight of 684.67 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-[tert-butyl(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• PubChem CID: 140780190
• Molecular Formula: C31H41BrF3N3O4Si
• Molecular Weight: 684.67 g/mol
• Exact Mass: 683.20
• IUPAC Name: benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• SMILES: Cc1c(Br)ccc2c1ncn2CC(O)(C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCCN1C(=O)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H41BrF3N3O4Si/c1-21-23(32)14-15-24-27(21)36-20-37(24)19-30(40,31(33,34)35)17-25-26(42-43(5,6)29(2,3)4)13-10-16-38(25)28(39)41-18-22-11-8-7-9-12-22/h7-9,11-12,14-15,20,25-26,40H,10,13,16-19H2,1-6H3/t25-,26+,30?/m1/s1
• InChIKey: QAGWMGVFVGOCKT-UFZRHRTKSA-N
• XLogP: 7.98
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	7.98
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-[tert-butyl(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 140780190) is benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[tert-butyl(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-[tert-butyl(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is Cc1c(Br)ccc2c1ncn2CC(O)(C[C@@H]1[C@@H](O[Si](C)(C)C(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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is QAGWMGVFVGOCKT-UFZRHRTKSA-N. The full InChI is InChI=1S/C31H41BrF3N3O4Si/c1-21-23(32)14-15-24-27(21)36-20-37(24)19-30(40,31(33,34)35)17-25-26(42-43(5,6)29(2,3)4)13-10-16-38(25)28(39)41-18-22-11-8-7-9-12-22/h7-9,11-12,14-15,20,25-26,40H,10,13,16-19H2,1-6H3/t25-,26+,30?/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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

benzyl (2R,3S)-2-[2-[(5-bromo-4-methylbenzimidazol-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 684.67 g/mol, XLogP of 7.98, 8 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-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 140780190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).