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

C21H21F5N2O3S — CID 91430485

IUPAC5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C21H21F5N2O3S/c1-10(2)8-14-15(9-32-13-6-4-12(5-7-13)27-11(3)29)18(21(24,25)26)28-17(19(22)23)16(14)20(30)31/h4-7,10,19H,8-9H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyMAZKPVCHFSXDPT-UHFFFAOYSA-N
MW476.47 g/mol
LogP6.19
Rot. Bonds8

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

5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91430485) has the molecular formula C21H21F5N2O3S and a molecular weight of 476.47 g/mol. Its IUPAC name is 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91430485
Molecular FormulaC21H21F5N2O3S
Molecular Weight476.47 g/mol
Exact Mass476.12
IUPAC Name5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)cc1
InChIInChI=1S/C21H21F5N2O3S/c1-10(2)8-14-15(9-32-13-6-4-12(5-7-13)27-11(3)29)18(21(24,25)26)28-17(19(22)23)16(14)20(30)31/h4-7,10,19H,8-9H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyMAZKPVCHFSXDPT-UHFFFAOYSA-N
XLogP6.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91430485) is 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(=O)Nc1ccc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)cc1.
What is the InChIKey of 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MAZKPVCHFSXDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N2O3S/c1-10(2)8-14-15(9-32-13-6-4-12(5-7-13)27-11(3)29)18(21(24,25)26)28-17(19(22)23)16(14)20(30)31/h4-7,10,19H,8-9H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 476.47 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91430485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).