methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C17H20F5NO3S — CID 22668859

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SC2CCCO2)c1CC(C)C
InChIInChI=1S/C17H20F5NO3S/c1-8(2)7-9-11(16(24)25-3)12(15(18)19)23-14(17(20,21)22)13(9)27-10-5-4-6-26-10/h8,10,15H,4-7H2,1-3H3
InChIKeyVFIAYCLTRGUGHX-UHFFFAOYSA-N
MW413.41 g/mol
LogP5.25
Rot. Bonds6

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668859) has the molecular formula C17H20F5NO3S and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668859
Molecular FormulaC17H20F5NO3S
Molecular Weight413.41 g/mol
Exact Mass413.11
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SC2CCCO2)c1CC(C)C
InChIInChI=1S/C17H20F5NO3S/c1-8(2)7-9-11(16(24)25-3)12(15(18)19)23-14(17(20,21)22)13(9)27-10-5-4-6-26-10/h8,10,15H,4-7H2,1-3H3
InChIKeyVFIAYCLTRGUGHX-UHFFFAOYSA-N
XLogP5.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Thiazopyr
CID 91776
6-Ethyl-5-(2-fluoro-ethylsulfanylcarbonyl)-2-phenyl-4-propyl-nicotinic acid propyl ester
CID 9802080
Propyl 6-ethyl-2-phenyl-4-propyl-5-(2,2,2-trifluoroethylsulfanylcarbonyl)pyridine-3-carboxylate
CID 9803966
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid 2-fluoro-ethyl ester
CID 9843325
6-Ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-nicotinic acid 3-fluoro-propyl ester
CID 10811905
Ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide
CID 11799702
6-Ethyl-5-ethylsulfanylcarbonyl-4-(3-fluoro-propyl)-2-phenyl-nicotinic acid propyl ester
CID 9909886
6-Ethyl-5-(3-fluoro-propylsulfanylcarbonyl)-2-phenyl-4-propyl-nicotinic acid propyl ester
CID 9910620
6-Ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-nicotinic acid 2,2,3,3,3-pentafluoro-propyl ester
CID 10696384
Ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
CID 10642480
2-(Difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 16760156
3,5-Pyridinedicarboxylic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-, dimethyl ester
CID 163662

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668859) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SC2CCCO2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VFIAYCLTRGUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO3S/c1-8(2)7-9-11(16(24)25-3)12(15(18)19)23-14(17(20,21)22)13(9)27-10-5-4-6-26-10/h8,10,15H,4-7H2,1-3H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).