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

C22H21F4NO5 — CID 151912354

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
SMILESCOc1ccc(F)cc1C(C)CC(O)(C(=O)N(C)c1ccc2c(c1)COC2=O)C(F)(F)F
InChIInChI=1S/C22H21F4NO5/c1-12(17-9-14(23)4-7-18(17)31-3)10-21(30,22(24,25)26)20(29)27(2)15-5-6-16-13(8-15)11-32-19(16)28/h4-9,12,30H,10-11H2,1-3H3
InChIKeySVARTJCEFZBAFQ-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.95
Rot. Bonds6

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

4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide (PubChem CID 151912354) 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-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
PubChem CID151912354
Molecular FormulaC22H21F4NO5
Molecular Weight455.40 g/mol
Exact Mass455.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
SMILESCOc1ccc(F)cc1C(C)CC(O)(C(=O)N(C)c1ccc2c(c1)COC2=O)C(F)(F)F
InChIInChI=1S/C22H21F4NO5/c1-12(17-9-14(23)4-7-18(17)31-3)10-21(30,22(24,25)26)20(29)27(2)15-5-6-16-13(8-15)11-32-19(16)28/h4-9,12,30H,10-11H2,1-3H3
InChIKeySVARTJCEFZBAFQ-UHFFFAOYSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
CID 174394259
2-cyclopentyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide;2-cyclopentyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 87275853
2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 142265041
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
CID 116908253
2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
CID 142813218
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385
methyl 2-[cyclopropyl(methyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetate
CID 116857401
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide;5-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-3H-2-benzofuran-1-one
CID 161081544
5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one
CID 69250939
N-(3-fluoro-4-methoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178621
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813231
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide (CID 151912354) is 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-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-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide is COc1ccc(F)cc1C(C)CC(O)(C(=O)N(C)c1ccc2c(c1)COC2=O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
The InChIKey is SVARTJCEFZBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO5/c1-12(17-9-14(23)4-7-18(17)31-3)10-21(30,22(24,25)26)20(29)27(2)15-5-6-16-13(8-15)11-32-19(16)28/h4-9,12,30H,10-11H2,1-3H3.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide?
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide has a molecular weight of 455.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 151912354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).