4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide

C22H21F4NO5 — CID 18551266

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F
InChIInChI=1S/C22H21F4NO5/c1-20(2,16-9-13(23)4-7-17(16)31-3)11-21(30,22(24,25)26)19(29)27-14-5-6-15-12(8-14)10-32-18(15)28/h4-9,30H,10-11H2,1-3H3,(H,27,29)
InChIKeyDAYFWNQOWUPASA-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.10
Rot. Bonds6

About 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide

4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide (PubChem CID 18551266) has the molecular formula C22H21F4NO5 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
PubChem CID18551266
Molecular FormulaC22H21F4NO5
Molecular Weight455.40 g/mol
Exact Mass455.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F
InChIInChI=1S/C22H21F4NO5/c1-20(2,16-9-13(23)4-7-17(16)31-3)11-21(30,22(24,25)26)19(29)27-14-5-6-15-12(8-14)10-32-18(15)28/h4-9,30H,10-11H2,1-3H3,(H,27,29)
InChIKeyDAYFWNQOWUPASA-UHFFFAOYSA-N
XLogP4.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide (CID 18551266) is 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide is COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The InChIKey is DAYFWNQOWUPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO5/c1-20(2,16-9-13(23)4-7-17(16)31-3)11-21(30,22(24,25)26)19(29)27-14-5-6-15-12(8-14)10-32-18(15)28/h4-9,30H,10-11H2,1-3H3,(H,27,29).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide has a molecular weight of 455.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 18551266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).