5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C27H32F5NO3S — CID 90774402

IUPAC5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Sc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H32F5NO3S/c1-13(2)11-15-18(23(34)35)20(22(28)29)33-21(27(30,31)32)19(15)24(36)37-17-10-9-14(25(3,4)5)12-16(17)26(6,7)8/h9-10,12-13,22H,11H2,1-8H3,(H,34,35)
InChIKeyUYUGNDQYYRGDAN-UHFFFAOYSA-N
MW545.61 g/mol
LogP8.46
Rot. Bonds6

About 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 90774402) has the molecular formula C27H32F5NO3S and a molecular weight of 545.61 g/mol. Its IUPAC name is 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID90774402
Molecular FormulaC27H32F5NO3S
Molecular Weight545.61 g/mol
Exact Mass545.20
IUPAC Name5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Sc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H32F5NO3S/c1-13(2)11-15-18(23(34)35)20(22(28)29)33-21(27(30,31)32)19(15)24(36)37-17-10-9-14(25(3,4)5)12-16(17)26(6,7)8/h9-10,12-13,22H,11H2,1-8H3,(H,34,35)
InChIKeyUYUGNDQYYRGDAN-UHFFFAOYSA-N
XLogP8.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91124535
5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668872
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
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
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335
5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91449834
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91331257
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 90774402) is 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Sc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is UYUGNDQYYRGDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F5NO3S/c1-13(2)11-15-18(23(34)35)20(22(28)29)33-21(27(30,31)32)19(15)24(36)37-17-10-9-14(25(3,4)5)12-16(17)26(6,7)8/h9-10,12-13,22H,11H2,1-8H3,(H,34,35).
What are the key properties of 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-ditert-butylphenyl)sulfanylcarbonyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90774402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).