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

C23H15F4NO4 — CID 146889360

IUPAC6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)c(F)c3)c3ccccn3)cc2O1
InChIInChI=1S/C23H15F4NO4/c24-17-9-13(6-7-20(17)32-23(25,26)27)16(18-3-1-2-8-28-18)12-19(29)14-4-5-15-11-22(30)31-21(15)10-14/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeySYUOPZWPTRXCLV-INIZCTEOSA-N
MW445.37 g/mol
LogP4.99
Rot. Bonds6

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

6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one (PubChem CID 146889360) has the molecular formula C23H15F4NO4 and a molecular weight of 445.37 g/mol. Its IUPAC name is 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one
PubChem CID146889360
Molecular FormulaC23H15F4NO4
Molecular Weight445.37 g/mol
Exact Mass445.09
IUPAC Name6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)c(F)c3)c3ccccn3)cc2O1
InChIInChI=1S/C23H15F4NO4/c24-17-9-13(6-7-20(17)32-23(25,26)27)16(18-3-1-2-8-28-18)12-19(29)14-4-5-15-11-22(30)31-21(15)10-14/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeySYUOPZWPTRXCLV-INIZCTEOSA-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'}

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Related Compounds

(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(3H-indol-6-yl)-3-pyridin-2-ylpropan-1-one
CID 149003527
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
CID 162088166
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid
CID 148594990
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 162131313
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate
CID 148868777
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide
CID 71144406
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-phenylmethoxyethanone
CID 146009381
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
CID 121361722
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 71144657
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171263568

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one (CID 146889360) is 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)C[C@@H](c3ccc(OC(F)(F)F)c(F)c3)c3ccccn3)cc2O1.
What is the InChIKey of 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one?
The InChIKey is SYUOPZWPTRXCLV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H15F4NO4/c24-17-9-13(6-7-20(17)32-23(25,26)27)16(18-3-1-2-8-28-18)12-19(29)14-4-5-15-11-22(30)31-21(15)10-14/h1-10,16H,11-12H2/t16-/m0/s1.
What are the key properties of 6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one?
6-[(3S)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-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-4-(trifluoromethoxy)phenyl]-3-pyridin-2-ylpropanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 146889360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).