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

C23H15F4NO4 — CID 149202355

IUPAC6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)cc3)c3ncccc3F)cc2O1
InChIInChI=1S/C23H15F4NO4/c24-18-2-1-9-28-22(18)17(13-5-7-16(8-6-13)32-23(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
InChIKeyXEYDNAUDZUAKLA-KRWDZBQOSA-N
MW445.37 g/mol
LogP4.99
Rot. Bonds6

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

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one (PubChem CID 149202355) has the molecular formula C23H15F4NO4 and a molecular weight of 445.37 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one
PubChem CID149202355
Molecular FormulaC23H15F4NO4
Molecular Weight445.37 g/mol
Exact Mass445.09
IUPAC Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)cc3)c3ncccc3F)cc2O1
InChIInChI=1S/C23H15F4NO4/c24-18-2-1-9-28-22(18)17(13-5-7-16(8-6-13)32-23(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
InChIKeyXEYDNAUDZUAKLA-KRWDZBQOSA-N
XLogP4.99
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one (CID 149202355) is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)cc3)c3ncccc3F)cc2O1.
What is the InChIKey of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The InChIKey is XEYDNAUDZUAKLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H15F4NO4/c24-18-2-1-9-28-22(18)17(13-5-7-16(8-6-13)32-23(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-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one?
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one has a molecular weight of 445.37 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 149202355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).