4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

C21H17F5N2O4 — CID 10204596

IUPAC4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(=O)oncc2c1)C(F)(F)F)c1cccc(F)c1F
InChIInChI=1S/C21H17F5N2O4/c1-19(2,14-4-3-5-15(22)16(14)23)10-20(31,21(24,25)26)18(30)28-12-6-7-13-11(8-12)9-27-32-17(13)29/h3-9,31H,10H2,1-2H3,(H,28,30)
InChIKeyQYVBROGEOXYOGJ-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.07
Rot. Bonds5

About 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (PubChem CID 10204596) has the molecular formula C21H17F5N2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
PubChem CID10204596
Molecular FormulaC21H17F5N2O4
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC Name4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(=O)oncc2c1)C(F)(F)F)c1cccc(F)c1F
InChIInChI=1S/C21H17F5N2O4/c1-19(2,14-4-3-5-15(22)16(14)23)10-20(31,21(24,25)26)18(30)28-12-6-7-13-11(8-12)9-27-32-17(13)29/h3-9,31H,10H2,1-2H3,(H,28,30)
InChIKeyQYVBROGEOXYOGJ-UHFFFAOYSA-N
XLogP4.07
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10119454
4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10209262
2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-5-yl)-4-naphthalen-1-yl-2-(trifluoromethyl)pentanamide
CID 172815430
4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
CID 23518460
4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate
CID 161328155
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-pyridin-3-yl-2-(trifluoromethyl)pentanamide
CID 10000200
4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-3,4-dihydro-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10205309
2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 42628935
N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 10052412
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-(trifluoromethyl)pentanamide
CID 10005553
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
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
CID 10185369

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The IUPAC name of 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (CID 10204596) is 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide is CC(C)(CC(O)(C(=O)Nc1ccc2c(=O)oncc2c1)C(F)(F)F)c1cccc(F)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The InChIKey is QYVBROGEOXYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O4/c1-19(2,14-4-3-5-15(22)16(14)23)10-20(31,21(24,25)26)18(30)28-12-6-7-13-11(8-12)9-27-32-17(13)29/h3-9,31H,10H2,1-2H3,(H,28,30).
What are the key properties of 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide has a molecular weight of 456.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 10204596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).