methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C21H15F12NO2S — CID 22668776

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668776) has the molecular formula C21H15F12NO2S and a molecular weight of 573.40 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 22668776
• Molecular Formula: C21H15F12NO2S
• Molecular Weight: 573.40 g/mol
• Exact Mass: 573.06
• IUPAC Name: methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1CC(C)C
• InChI: InChI=1S/C21H15F12NO2S/c1-6(2)4-7-8(17(21(31,32)33)34-15(18(26)27)9(7)19(35)36-3)5-37-16-13(24)11(22)10(20(28,29)30)12(23)14(16)25/h6,18H,4-5H2,1-3H3
• InChIKey: DBZUCIQJCBOCAF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.40
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668776) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1CC(C)C.

What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is DBZUCIQJCBOCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F12NO2S/c1-6(2)4-7-8(17(21(31,32)33)34-15(18(26)27)9(7)19(35)36-3)5-37-16-13(24)11(22)10(20(28,29)30)12(23)14(16)25/h6,18H,4-5H2,1-3H3.

What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 573.40 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).