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

C27H34F5NO2S — CID 90975676

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

5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 90975676) has the molecular formula C27H34F5NO2S and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 90975676
• Molecular Formula: C27H34F5NO2S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.22
• IUPAC Name: 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CC(C)Cc1c(CSc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
• InChI: InChI=1S/C27H34F5NO2S/c1-14(2)9-18-19(22(27(30,31)32)33-21(23(28)29)20(18)24(34)35)13-36-17-11-15(25(3,4)5)10-16(12-17)26(6,7)8/h10-12,14,23H,9,13H2,1-8H3,(H,34,35)
• InChIKey: LKYOTKSGURSRAB-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 90975676) is 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.

What is the InChIKey of 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is LKYOTKSGURSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F5NO2S/c1-14(2)9-18-19(22(27(30,31)32)33-21(23(28)29)20(18)24(34)35)13-36-17-11-15(25(3,4)5)10-16(12-17)26(6,7)8/h10-12,14,23H,9,13H2,1-8H3,(H,34,35).

What are the key properties of 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?

5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90975676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).