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

C42H40F8N2O9 — CID 161081544

IUPAC4-(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
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O.CC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C21H19F4NO5.C21H21F4NO4/c1-19(2,15-8-12(22)3-6-16(15)27)10-20(30,21(23,24)25)18(29)26-13-4-5-14-11(7-13)9-31-17(14)28;1-19(2,16-8-13(22)3-6-17(16)27)10-20(29,21(23,24)25)11-26-14-4-5-15-12(7-14)9-30-18(15)28/h3-8,27,30H,9-10H2,1-2H3,(H,26,29);3-8,26-27,29H,9-11H2,1-2H3
InChIKeyUFZAPIXKWGJTGG-UHFFFAOYSA-N
MW868.77 g/mol
LogP8.08
Rot. Bonds11

About 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

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 (PubChem CID 161081544) has the molecular formula C42H40F8N2O9 and a molecular weight of 868.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID161081544
Molecular FormulaC42H40F8N2O9
Molecular Weight868.77 g/mol
Exact Mass868.26
IUPAC Name4-(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
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O.CC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C21H19F4NO5.C21H21F4NO4/c1-19(2,15-8-12(22)3-6-16(15)27)10-20(30,21(23,24)25)18(29)26-13-4-5-14-11(7-13)9-31-17(14)28;1-19(2,16-8-13(22)3-6-17(16)27)10-20(29,21(23,24)25)11-26-14-4-5-15-12(7-14)9-30-18(15)28/h3-8,27,30H,9-10H2,1-2H3,(H,26,29);3-8,26-27,29H,9-11H2,1-2H3
InChIKeyUFZAPIXKWGJTGG-UHFFFAOYSA-N
XLogP8.08
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.77
LogP ≤ 58.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O.CC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 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?
The InChIKey is UFZAPIXKWGJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO5.C21H21F4NO4/c1-19(2,15-8-12(22)3-6-16(15)27)10-20(30,21(23,24)25)18(29)26-13-4-5-14-11(7-13)9-31-17(14)28;1-19(2,16-8-13(22)3-6-17(16)27)10-20(29,21(23,24)25)11-26-14-4-5-15-12(7-14)9-30-18(15)28/h3-8,27,30H,9-10H2,1-2H3,(H,26,29);3-8,26-27,29H,9-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 868.77 g/mol, XLogP of 8.08, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161081544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).