5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C20H16BrF8NO3S — CID 91449834

IUPAC5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2ccc(Br)cc2OC(F)(F)F)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C20H16BrF8NO3S/c1-8(2)5-10-11(7-34-13-4-3-9(21)6-12(13)33-20(27,28)29)16(19(24,25)26)30-15(17(22)23)14(10)18(31)32/h3-4,6,8,17H,5,7H2,1-2H3,(H,31,32)
InChIKeyBDHKRBNVRABSRD-UHFFFAOYSA-N
MW582.31 g/mol
LogP7.89
Rot. Bonds8

About 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91449834) has the molecular formula C20H16BrF8NO3S and a molecular weight of 582.31 g/mol. Its IUPAC name is 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91449834
Molecular FormulaC20H16BrF8NO3S
Molecular Weight582.31 g/mol
Exact Mass580.99
IUPAC Name5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2ccc(Br)cc2OC(F)(F)F)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C20H16BrF8NO3S/c1-8(2)5-10-11(7-34-13-4-3-9(21)6-12(13)33-20(27,28)29)16(19(24,25)26)30-15(17(22)23)14(10)18(31)32/h3-4,6,8,17H,5,7H2,1-2H3,(H,31,32)
InChIKeyBDHKRBNVRABSRD-UHFFFAOYSA-N
XLogP7.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.31
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91331257
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668894
methyl 2-(difluoromethyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668882
2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91124535
5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90774402
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668776
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91449834) is 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2ccc(Br)cc2OC(F)(F)F)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BDHKRBNVRABSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF8NO3S/c1-8(2)5-10-11(7-34-13-4-3-9(21)6-12(13)33-20(27,28)29)16(19(24,25)26)30-15(17(22)23)14(10)18(31)32/h3-4,6,8,17H,5,7H2,1-2H3,(H,31,32).
What are the key properties of 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 582.31 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).