1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one

C22H18F3NO2S — CID 146643637

About 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one

1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one (PubChem CID 146643637) has the molecular formula C22H18F3NO2S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
• PubChem CID: 146643637
• Molecular Formula: C22H18F3NO2S
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.10
• IUPAC Name: 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
• SMILES: CCC(=O)c1cc(S)cn1CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C22H18F3NO2S/c1-2-20(27)19-11-18(29)12-26(19)13-21(28)15-8-6-14(7-9-15)16-4-3-5-17(10-16)22(23,24)25/h3-12,29H,2,13H2,1H3
• InChIKey: LSBUOEPZYASCAW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 39.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?

The IUPAC name of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one (CID 146643637) is 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one.

What is the SMILES notation for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?

The canonical SMILES for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one is CCC(=O)c1cc(S)cn1CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?

The InChIKey is LSBUOEPZYASCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2S/c1-2-20(27)19-11-18(29)12-26(19)13-21(28)15-8-6-14(7-9-15)16-4-3-5-17(10-16)22(23,24)25/h3-12,29H,2,13H2,1H3.

What are the key properties of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?

1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one has a molecular weight of 417.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one is sourced from PubChem (CID 146643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).