methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

C28H28F6N4O8 — CID 169136931

About methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (PubChem CID 169136931) has the molecular formula C28H28F6N4O8 and a molecular weight of 662.54 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• PubChem CID: 169136931
• Molecular Formula: C28H28F6N4O8
• Molecular Weight: 662.54 g/mol
• Exact Mass: 662.18
• IUPAC Name: methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2nnc(C(COCCC=O)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C28H28F6N4O8/c1-25(2,3)46-24(41)35-18-13-17(27(29,30)31)19(22(40)42-4)36-20(18)21-37-38-23(45-21)26(28(32,33)34,15-43-12-8-11-39)44-14-16-9-6-5-7-10-16/h5-7,9-11,13H,8,12,14-15H2,1-4H3,(H,35,41)
• InChIKey: ILCMESWRHGOHHH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 151.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (CID 169136931) is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is COC(=O)c1nc(-c2nnc(C(COCCC=O)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The InChIKey is ILCMESWRHGOHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O8/c1-25(2,3)46-24(41)35-18-13-17(27(29,30)31)19(22(40)42-4)36-20(18)21-37-38-23(45-21)26(28(32,33)34,15-43-12-8-11-39)44-14-16-9-6-5-7-10-16/h5-7,9-11,13H,8,12,14-15H2,1-4H3,(H,35,41).

What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate has a molecular weight of 662.54 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 169136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).