4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C25H20ClF3N2O4S — CID 22786408

About 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786408) has the molecular formula C25H20ClF3N2O4S and a molecular weight of 536.96 g/mol. Its IUPAC name is 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 22786408
• Molecular Formula: C25H20ClF3N2O4S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.08
• IUPAC Name: 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C25H20ClF3N2O4S/c26-16-6-11-20(19(14-16)25(27,28)29)31-24(35)23(15-4-2-1-3-5-15)36-18-9-7-17(8-10-18)30-21(32)12-13-22(33)34/h1-11,14,23H,12-13H2,(H,30,32)(H,31,35)(H,33,34)
• InChIKey: FEWQCTQDKDGVHC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786408) is 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is FEWQCTQDKDGVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4S/c26-16-6-11-20(19(14-16)25(27,28)29)31-24(35)23(15-4-2-1-3-5-15)36-18-9-7-17(8-10-18)30-21(32)12-13-22(33)34/h1-11,14,23H,12-13H2,(H,30,32)(H,31,35)(H,33,34).

What are the key properties of 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 536.96 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).