[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate

C22H16ClF3N2O4S — CID 41259386

About [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 41259386) has the molecular formula C22H16ClF3N2O4S and a molecular weight of 496.89 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

• Compound Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
• PubChem CID: 41259386
• Molecular Formula: C22H16ClF3N2O4S
• Molecular Weight: 496.89 g/mol
• Exact Mass: 496.05
• IUPAC Name: [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
• SMILES: O=C(CNC(=O)c1cccs1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C22H16ClF3N2O4S/c23-16-9-8-14(11-15(16)22(24,25)26)28-21(31)19(13-5-2-1-3-6-13)32-18(29)12-27-20(30)17-7-4-10-33-17/h1-11,19H,12H2,(H,27,30)(H,28,31)/t19-/m0/s1
• InChIKey: AUHXMDXCBZQHBT-IBGZPJMESA-N
• XLogP: 5.07
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate?

The IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate (CID 41259386) is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate.

What is the SMILES notation for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate?

The canonical SMILES for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate?

The InChIKey is AUHXMDXCBZQHBT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16ClF3N2O4S/c23-16-9-8-14(11-15(16)22(24,25)26)28-21(31)19(13-5-2-1-3-6-13)32-18(29)12-27-20(30)17-7-4-10-33-17/h1-11,19H,12H2,(H,27,30)(H,28,31)/t19-/m0/s1.

What are the key properties of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate?

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 496.89 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 41259386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).