methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C21H19ClF5NO4S — CID 22668830

IUPACmethyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2Cl)OCO3)c1CC(C)C
InChIInChI=1S/C21H19ClF5NO4S/c1-9(2)6-11-13(20(29)30-3)15(19(23)24)28-18(21(25,26)27)17(11)33-7-10-4-5-12-16(14(10)22)32-8-31-12/h4-5,9,19H,6-8H2,1-3H3
InChIKeyIXILPQFMCLIZTD-UHFFFAOYSA-N
MW511.90 g/mol
LogP6.70
Rot. Bonds7

About methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668830) has the molecular formula C21H19ClF5NO4S and a molecular weight of 511.90 g/mol. Its IUPAC name is methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668830
Molecular FormulaC21H19ClF5NO4S
Molecular Weight511.90 g/mol
Exact Mass511.06
IUPAC Namemethyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2Cl)OCO3)c1CC(C)C
InChIInChI=1S/C21H19ClF5NO4S/c1-9(2)6-11-13(20(29)30-3)15(19(23)24)28-18(21(25,26)27)17(11)33-7-10-4-5-12-16(14(10)22)32-8-31-12/h4-5,9,19H,6-8H2,1-3H3
InChIKeyIXILPQFMCLIZTD-UHFFFAOYSA-N
XLogP6.70
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668830) is methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2Cl)OCO3)c1CC(C)C.
What is the InChIKey of methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IXILPQFMCLIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5NO4S/c1-9(2)6-11-13(20(29)30-3)15(19(23)24)28-18(21(25,26)27)17(11)33-7-10-4-5-12-16(14(10)22)32-8-31-12/h4-5,9,19H,6-8H2,1-3H3.
What are the key properties of methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 511.90 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).