methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

C20H19F3N2O7S — CID 20826204

IUPACmethyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OSOOC(F)(F)F)cc1C=O
InChIInChI=1S/C20H19F3N2O7S/c1-11(2)9-24-18(27)16-7-6-15(17(25-16)19(28)29-3)14-5-4-13(8-12(14)10-26)30-33-32-31-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,24,27)
InChIKeyFDHUJLRDXRMUIY-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.14
Rot. Bonds10

About methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (PubChem CID 20826204) has the molecular formula C20H19F3N2O7S and a molecular weight of 488.44 g/mol. Its IUPAC name is methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
PubChem CID20826204
Molecular FormulaC20H19F3N2O7S
Molecular Weight488.44 g/mol
Exact Mass488.09
IUPAC Namemethyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OSOOC(F)(F)F)cc1C=O
InChIInChI=1S/C20H19F3N2O7S/c1-11(2)9-24-18(27)16-7-6-15(17(25-16)19(28)29-3)14-5-4-13(8-12(14)10-26)30-33-32-31-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,24,27)
InChIKeyFDHUJLRDXRMUIY-UHFFFAOYSA-N
XLogP4.14
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (CID 20826204) is methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is COC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OSOOC(F)(F)F)cc1C=O.
What is the InChIKey of methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is FDHUJLRDXRMUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O7S/c1-11(2)9-24-18(27)16-7-6-15(17(25-16)19(28)29-3)14-5-4-13(8-12(14)10-26)30-33-32-31-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,24,27).
What are the key properties of methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 488.44 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-formyl-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 20826204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).