methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate

C32H39F7N4O7Si — CID 169136760

About methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 169136760) has the molecular formula C32H39F7N4O7Si and a molecular weight of 752.76 g/mol. Its IUPAC name is methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate
• PubChem CID: 169136760
• Molecular Formula: C32H39F7N4O7Si
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.25
• IUPAC Name: methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2nnc(C(O)(c3cc(CCCO[Si](C)(C)C(C)(C)C)ccc3F)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C32H39F7N4O7Si/c1-28(2,3)50-27(45)40-21-16-19(31(34,35)36)22(25(44)47-7)41-23(21)24-42-43-26(49-24)30(46,32(37,38)39)18-15-17(12-13-20(18)33)11-10-14-48-51(8,9)29(4,5)6/h12-13,15-16,46H,10-11,14H2,1-9H3,(H,40,45)
• InChIKey: LLBPVPWSXYBGFR-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 145.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate?

The IUPAC name of methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate (CID 169136760) is methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2nnc(C(O)(c3cc(CCCO[Si](C)(C)C(C)(C)C)ccc3F)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate?

The InChIKey is LLBPVPWSXYBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F7N4O7Si/c1-28(2,3)50-27(45)40-21-16-19(31(34,35)36)22(25(44)47-7)41-23(21)24-42-43-26(49-24)30(46,32(37,38)39)18-15-17(12-13-20(18)33)11-10-14-48-51(8,9)29(4,5)6/h12-13,15-16,46H,10-11,14H2,1-9H3,(H,40,45).

What are the key properties of methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate?

methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 752.76 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 169136760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).