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

C20H18Cl2F5NO2S — CID 22668894

IUPACmethyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ccc(Cl)c(Cl)c2)c1CC(C)C
InChIInChI=1S/C20H18Cl2F5NO2S/c1-9(2)6-11-12(8-31-10-4-5-13(21)14(22)7-10)17(20(25,26)27)28-16(18(23)24)15(11)19(29)30-3/h4-5,7,9,18H,6,8H2,1-3H3
InChIKeyACLAVUCJKRRDHV-UHFFFAOYSA-N
MW502.33 g/mol
LogP7.62
Rot. Bonds7

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

methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668894) has the molecular formula C20H18Cl2F5NO2S and a molecular weight of 502.33 g/mol. Its IUPAC name is methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668894
Molecular FormulaC20H18Cl2F5NO2S
Molecular Weight502.33 g/mol
Exact Mass501.04
IUPAC Namemethyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ccc(Cl)c(Cl)c2)c1CC(C)C
InChIInChI=1S/C20H18Cl2F5NO2S/c1-9(2)6-11-12(8-31-10-4-5-13(21)14(22)7-10)17(20(25,26)27)28-16(18(23)24)15(11)19(29)30-3/h4-5,7,9,18H,6,8H2,1-3H3
InChIKeyACLAVUCJKRRDHV-UHFFFAOYSA-N
XLogP7.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668882
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668776
5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 5-[(4-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668830
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668823
methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668872
5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91449834

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668894) is methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ccc(Cl)c(Cl)c2)c1CC(C)C.
What is the InChIKey of methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ACLAVUCJKRRDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F5NO2S/c1-9(2)6-11-12(8-31-10-4-5-13(21)14(22)7-10)17(20(25,26)27)28-16(18(23)24)15(11)19(29)30-3/h4-5,7,9,18H,6,8H2,1-3H3.
What are the key properties of methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 502.33 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).