methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C21H20F5NO4S — CID 22668872

IUPACmethyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)Sc2ccccc2OC)c1CC(C)C
InChIInChI=1S/C21H20F5NO4S/c1-10(2)9-11-14(19(28)31-4)16(18(22)23)27-17(21(24,25)26)15(11)20(29)32-13-8-6-5-7-12(13)30-3/h5-8,10,18H,9H2,1-4H3
InChIKeyXYFAHSYKZYFMKL-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.96
Rot. Bonds7

About methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668872) has the molecular formula C21H20F5NO4S and a molecular weight of 477.45 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668872
Molecular FormulaC21H20F5NO4S
Molecular Weight477.45 g/mol
Exact Mass477.10
IUPAC Namemethyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)Sc2ccccc2OC)c1CC(C)C
InChIInChI=1S/C21H20F5NO4S/c1-10(2)9-11-14(19(28)31-4)16(18(22)23)27-17(21(24,25)26)15(11)20(29)32-13-8-6-5-7-12(13)30-3/h5-8,10,18H,9H2,1-4H3
InChIKeyXYFAHSYKZYFMKL-UHFFFAOYSA-N
XLogP5.96
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668872) is methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)Sc2ccccc2OC)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is XYFAHSYKZYFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO4S/c1-10(2)9-11-14(19(28)31-4)16(18(22)23)27-17(21(24,25)26)15(11)20(29)32-13-8-6-5-7-12(13)30-3/h5-8,10,18H,9H2,1-4H3.
What are the key properties of methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 477.45 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).