methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate

C27H38F6N2O7Si — CID 169136842

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate (PubChem CID 169136842) has the molecular formula C27H38F6N2O7Si and a molecular weight of 644.68 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate
• PubChem CID: 169136842
• Molecular Formula: C27H38F6N2O7Si
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.24
• IUPAC Name: methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate
• SMILES: C=CCCC(O[Si](C)(C)C)(c1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H38F6N2O7Si/c1-12-13-14-25(27(31,32)33,42-43(9,10)11)19-16(26(28,29)30)15-17(18(34-19)20(36)39-8)35(21(37)40-23(2,3)4)22(38)41-24(5,6)7/h12,15H,1,13-14H2,2-11H3
• InChIKey: PPSVUCPCBUGREN-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate?

The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate (CID 169136842) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate is C=CCCC(O[Si](C)(C)C)(c1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F)C(F)(F)F.

What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate?

The InChIKey is PPSVUCPCBUGREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F6N2O7Si/c1-12-13-14-25(27(31,32)33,42-43(9,10)11)19-16(26(28,29)30)15-17(18(34-19)20(36)39-8)35(21(37)40-23(2,3)4)22(38)41-24(5,6)7/h12,15H,1,13-14H2,2-11H3.

What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate?

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate has a molecular weight of 644.68 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 169136842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).