4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid

C20H15F7N2O4S — CID 22786304

About 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid

4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid (PubChem CID 22786304) has the molecular formula C20H15F7N2O4S and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
• PubChem CID: 22786304
• Molecular Formula: C20H15F7N2O4S
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.06
• IUPAC Name: 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
• SMILES: CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C20H15F7N2O4S/c1-8(34-10-4-2-9(3-5-10)28-11(30)6-7-12(31)32)19(33)29-18-16(23)14(21)13(20(25,26)27)15(22)17(18)24/h2-5,8H,6-7H2,1H3,(H,28,30)(H,29,33)(H,31,32)
• InChIKey: DWKRBHVRBSZBKF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid?

The IUPAC name of 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid (CID 22786304) is 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid?

The canonical SMILES for 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid is CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid?

The InChIKey is DWKRBHVRBSZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N2O4S/c1-8(34-10-4-2-9(3-5-10)28-11(30)6-7-12(31)32)19(33)29-18-16(23)14(21)13(20(25,26)27)15(22)17(18)24/h2-5,8H,6-7H2,1H3,(H,28,30)(H,29,33)(H,31,32).

What are the key properties of 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid?

4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid has a molecular weight of 512.40 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 22786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).