6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C18H16F5NO2S — CID 21282455

IUPAC6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C18H16F5NO2S/c1-9(2)8-11-12(17(25)26)15(18(21,22)23)24-13(16(19)20)14(11)27-10-6-4-3-5-7-10/h3-7,9,16H,8H2,1-2H3,(H,25,26)
InChIKeyWKFCOOKKZXDCGH-UHFFFAOYSA-N
MW405.39 g/mol
LogP6.09
Rot. Bonds6

About 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282455) has the molecular formula C18H16F5NO2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282455
Molecular FormulaC18H16F5NO2S
Molecular Weight405.39 g/mol
Exact Mass405.08
IUPAC Name6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C18H16F5NO2S/c1-9(2)8-11-12(17(25)26)15(18(21,22)23)24-13(16(19)20)14(11)27-10-6-4-3-5-7-10/h3-7,9,16H,8H2,1-2H3,(H,25,26)
InChIKeyWKFCOOKKZXDCGH-UHFFFAOYSA-N
XLogP6.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282455) is 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is WKFCOOKKZXDCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO2S/c1-9(2)8-11-12(17(25)26)15(18(21,22)23)24-13(16(19)20)14(11)27-10-6-4-3-5-7-10/h3-7,9,16H,8H2,1-2H3,(H,25,26).
What are the key properties of 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(2-methylpropyl)-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).