(2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C26H17F4NO3 — CID 41033204

About (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

(2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 41033204) has the molecular formula C26H17F4NO3 and a molecular weight of 467.42 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 41033204
• Molecular Formula: C26H17F4NO3
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.11
• IUPAC Name: (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• SMILES: O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C26H17F4NO3/c27-20-12-5-4-11-19(20)23-22(21(32)14-13-16-7-2-1-3-8-16)24(33)25(34)31(23)18-10-6-9-17(15-18)26(28,29)30/h1-15,23,33H/b14-13+/t23-/m1/s1
• InChIKey: XTRWDAGZJMWUSW-YAOQVBECSA-N
• XLogP: 6.03
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The IUPAC name of (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 41033204) is (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F.

What is the InChIKey of (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The InChIKey is XTRWDAGZJMWUSW-YAOQVBECSA-N. The full InChI is InChI=1S/C26H17F4NO3/c27-20-12-5-4-11-19(20)23-22(21(32)14-13-16-7-2-1-3-8-16)24(33)25(34)31(23)18-10-6-9-17(15-18)26(28,29)30/h1-15,23,33H/b14-13+/t23-/m1/s1.

What are the key properties of (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

(2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 467.42 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 41033204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).