tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

C45H51BrF6N4O5Si — CID 169126151

About tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169126151) has the molecular formula C45H51BrF6N4O5Si and a molecular weight of 949.90 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
• PubChem CID: 169126151
• Molecular Formula: C45H51BrF6N4O5Si
• Molecular Weight: 949.90 g/mol
• Exact Mass: 948.27
• IUPAC Name: tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
• SMILES: C[C@H](CCCCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(Br)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H51BrF6N4O5Si/c1-30(61-62(42(5,6)7,32-23-15-9-16-24-32)33-25-17-10-18-26-33)20-12-11-19-27-43(45(50,51)52,58-29-31-21-13-8-14-22-31)39-56-55-38(59-39)36-35(53-40(57)60-41(2,3)4)28-34(37(46)54-36)44(47,48)49/h8-10,13-18,21-26,28,30H,11-12,19-20,27,29H2,1-7H3,(H,53,57)/t30-,43-/m1/s1
• InChIKey: QKTMQJIQSXEOHY-QHKNHCAJSA-N
• XLogP: 12.15
• TPSA: 108.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.90
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169126151) is tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is C[C@H](CCCCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(Br)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The InChIKey is QKTMQJIQSXEOHY-QHKNHCAJSA-N. The full InChI is InChI=1S/C45H51BrF6N4O5Si/c1-30(61-62(42(5,6)7,32-23-15-9-16-24-32)33-25-17-10-18-26-33)20-12-11-19-27-43(45(50,51)52,58-29-31-21-13-8-14-22-31)39-56-55-38(59-39)36-35(53-40(57)60-41(2,3)4)28-34(37(46)54-36)44(47,48)49/h8-10,13-18,21-26,28,30H,11-12,19-20,27,29H2,1-7H3,(H,53,57)/t30-,43-/m1/s1.

What are the key properties of tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 949.90 g/mol, XLogP of 12.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169126151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).