tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

C28H34BrF3N4O5 — CID 169126043

About tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169126043) has the molecular formula C28H34BrF3N4O5 and a molecular weight of 643.50 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
• PubChem CID: 169126043
• Molecular Formula: C28H34BrF3N4O5
• Molecular Weight: 643.50 g/mol
• Exact Mass: 642.17
• IUPAC Name: tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
• SMILES: C[C@H](O)CCCCC[C@@H](OCc1ccccc1)c1nnc(-c2nc(Br)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C28H34BrF3N4O5/c1-17(37)11-7-5-10-14-21(39-16-18-12-8-6-9-13-18)24-35-36-25(40-24)22-20(33-26(38)41-27(2,3)4)15-19(23(29)34-22)28(30,31)32/h6,8-9,12-13,15,17,21,37H,5,7,10-11,14,16H2,1-4H3,(H,33,38)/t17-,21+/m0/s1
• InChIKey: TZLGVBQEUBSARD-LAUBAEHRSA-N
• XLogP: 7.85
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169126043) is tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is C[C@H](O)CCCCC[C@@H](OCc1ccccc1)c1nnc(-c2nc(Br)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

The InChIKey is TZLGVBQEUBSARD-LAUBAEHRSA-N. The full InChI is InChI=1S/C28H34BrF3N4O5/c1-17(37)11-7-5-10-14-21(39-16-18-12-8-6-9-13-18)24-35-36-25(40-24)22-20(33-26(38)41-27(2,3)4)15-19(23(29)34-22)28(30,31)32/h6,8-9,12-13,15,17,21,37H,5,7,10-11,14,16H2,1-4H3,(H,33,38)/t17-,21+/m0/s1.

What are the key properties of tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?

tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 643.50 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169126043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).