tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H56BrF3N4O8Si — CID 163625140

About tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163625140) has the molecular formula C39H56BrF3N4O8Si and a molecular weight of 873.88 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 163625140
• Molecular Formula: C39H56BrF3N4O8Si
• Molecular Weight: 873.88 g/mol
• Exact Mass: 872.30
• IUPAC Name: tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c2nnc(C(CCOCC[C@H](C)O[Si](C)(C)C(C)(C)C)(OCc3ccccc3)C(F)(F)F)o2)nc1Br
• InChI: InChI=1S/C39H56BrF3N4O8Si/c1-25-23-28(47(33(48)53-35(3,4)5)34(49)54-36(6,7)8)29(44-30(25)40)31-45-46-32(52-31)38(39(41,42)43,51-24-27-17-15-14-16-18-27)20-22-50-21-19-26(2)55-56(12,13)37(9,10)11/h14-18,23,26H,19-22,24H2,1-13H3/t26-,38?/m0/s1
• InChIKey: KLELBGOIYBMHHE-MQCYKSAASA-N
• XLogP: 11.06
• TPSA: 135.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.88
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163625140) is tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c2nnc(C(CCOCC[C@H](C)O[Si](C)(C)C(C)(C)C)(OCc3ccccc3)C(F)(F)F)o2)nc1Br.

What is the InChIKey of tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is KLELBGOIYBMHHE-MQCYKSAASA-N. The full InChI is InChI=1S/C39H56BrF3N4O8Si/c1-25-23-28(47(33(48)53-35(3,4)5)34(49)54-36(6,7)8)29(44-30(25)40)31-45-46-32(52-31)38(39(41,42)43,51-24-27-17-15-14-16-18-27)20-22-50-21-19-26(2)55-56(12,13)37(9,10)11/h14-18,23,26H,19-22,24H2,1-13H3/t26-,38?/m0/s1.

What are the key properties of tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 873.88 g/mol, XLogP of 11.06, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-bromo-2-[5-[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-1,1,1-trifluoro-2-phenylmethoxybutan-2-yl]-1,3,4-oxadiazol-2-yl]-5-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163625140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).