tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

C27H41BrF3N3O3Si — CID 142746376

IUPACtert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C27H41BrF3N3O3Si/c1-25(2,3)36-24(35)34-14-10-12-22(37-38(7,8)26(4,5)6)21(34)11-9-13-33-17-32-20-16-18(27(29,30)31)15-19(28)23(20)33/h15-17,21-22H,9-14H2,1-8H3/t21-,22+/m1/s1
InChIKeyKXWGWMMRZHHQKY-YADHBBJMSA-N
MW620.63 g/mol
LogP8.39
Rot. Bonds6

About tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 142746376) has the molecular formula C27H41BrF3N3O3Si and a molecular weight of 620.63 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID142746376
Molecular FormulaC27H41BrF3N3O3Si
Molecular Weight620.63 g/mol
Exact Mass619.21
IUPAC Nametert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C27H41BrF3N3O3Si/c1-25(2,3)36-24(35)34-14-10-12-22(37-38(7,8)26(4,5)6)21(34)11-9-13-33-17-32-20-16-18(27(29,30)31)15-19(28)23(20)33/h15-17,21-22H,9-14H2,1-8H3/t21-,22+/m1/s1
InChIKeyKXWGWMMRZHHQKY-YADHBBJMSA-N
XLogP8.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 142746376) is tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2cc(C(F)(F)F)cc(Br)c21.
What is the InChIKey of tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The InChIKey is KXWGWMMRZHHQKY-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41BrF3N3O3Si/c1-25(2,3)36-24(35)34-14-10-12-22(37-38(7,8)26(4,5)6)21(34)11-9-13-33-17-32-20-16-18(27(29,30)31)15-19(28)23(20)33/h15-17,21-22H,9-14H2,1-8H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[3-[7-bromo-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 142746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).