6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one

C23H15F4NO3 — CID 162088166

About 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one (PubChem CID 162088166) has the molecular formula C23H15F4NO3 and a molecular weight of 429.37 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
• PubChem CID: 162088166
• Molecular Formula: C23H15F4NO3
• Molecular Weight: 429.37 g/mol
• Exact Mass: 429.10
• IUPAC Name: 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
• SMILES: O=C1Cc2ccc(C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)c3ncccc3F)cc2O1
• InChI: InChI=1S/C23H15F4NO3/c24-18-2-1-9-28-22(18)17(13-5-7-16(8-6-13)23(25,26)27)12-19(29)14-3-4-15-11-21(30)31-20(15)10-14/h1-10,17H,11-12H2/t17-/m0/s1
• InChIKey: ZDGAABREBRIFQR-KRWDZBQOSA-N
• XLogP: 5.11
• TPSA: 56.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.37
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?

The IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one (CID 162088166) is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one.

What is the SMILES notation for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?

The canonical SMILES for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)c3ncccc3F)cc2O1.

What is the InChIKey of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?

The InChIKey is ZDGAABREBRIFQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H15F4NO3/c24-18-2-1-9-28-22(18)17(13-5-7-16(8-6-13)23(25,26)27)12-19(29)14-3-4-15-11-21(30)31-20(15)10-14/h1-10,17H,11-12H2/t17-/m0/s1.

What are the key properties of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one has a molecular weight of 429.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 162088166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).