4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one

C21H21F3N2O3S — CID 130330317

About 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one

4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one (PubChem CID 130330317) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one
• PubChem CID: 130330317
• Molecular Formula: C21H21F3N2O3S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.12
• IUPAC Name: 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one
• SMILES: CCCC1CC(O)=C(Cc2cccc(NSc3ccc(C(F)(F)F)cn3)c2)C(=O)O1
• InChI: InChI=1S/C21H21F3N2O3S/c1-2-4-16-11-18(27)17(20(28)29-16)10-13-5-3-6-15(9-13)26-30-19-8-7-14(12-25-19)21(22,23)24/h3,5-9,12,16,26-27H,2,4,10-11H2,1H3
• InChIKey: JQYHWEAMOIWIEB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one?

The IUPAC name of 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one (CID 130330317) is 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one?

The canonical SMILES for 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one is CCCC1CC(O)=C(Cc2cccc(NSc3ccc(C(F)(F)F)cn3)c2)C(=O)O1.

What is the InChIKey of 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one?

The InChIKey is JQYHWEAMOIWIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-2-4-16-11-18(27)17(20(28)29-16)10-13-5-3-6-15(9-13)26-30-19-8-7-14(12-25-19)21(22,23)24/h3,5-9,12,16,26-27H,2,4,10-11H2,1H3.

What are the key properties of 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one?

4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one has a molecular weight of 438.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-propyl-5-[[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 130330317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).