4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

C21H16BrF5N2O4 — CID 10119454

IUPAC4-(2-bromo-3,5-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)c1cc(F)cc(F)c1Br
InChIInChI=1S/C21H16BrF5N2O4/c1-19(2,14-6-11(23)7-15(24)16(14)22)9-20(32,21(25,26)27)18(31)29-12-3-4-13-10(5-12)8-28-33-17(13)30/h3-8,32H,9H2,1-2H3,(H,29,31)
InChIKeyQTISPLYEQUKHFP-UHFFFAOYSA-N
MW535.26 g/mol
LogP4.83
Rot. Bonds5

About 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (PubChem CID 10119454) has the molecular formula C21H16BrF5N2O4 and a molecular weight of 535.26 g/mol. Its IUPAC name is 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
PubChem CID10119454
Molecular FormulaC21H16BrF5N2O4
Molecular Weight535.26 g/mol
Exact Mass534.02
IUPAC Name4-(2-bromo-3,5-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)c1cc(F)cc(F)c1Br
InChIInChI=1S/C21H16BrF5N2O4/c1-19(2,14-6-11(23)7-15(24)16(14)22)9-20(32,21(25,26)27)18(31)29-12-3-4-13-10(5-12)8-28-33-17(13)30/h3-8,32H,9H2,1-2H3,(H,29,31)
InChIKeyQTISPLYEQUKHFP-UHFFFAOYSA-N
XLogP4.83
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.26
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10204596
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
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-pyridin-3-yl-2-(trifluoromethyl)pentanamide
CID 10000200
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
N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 10052412
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
N-(3,5-dimethoxyphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 11753938
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
2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-5-yl)-4-naphthalen-1-yl-2-(trifluoromethyl)pentanamide
CID 172815430
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
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10139942

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The IUPAC name of 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (CID 10119454) is 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 4-(2-bromo-3,5-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)c1cc(F)cc(F)c1Br.
What is the InChIKey of 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The InChIKey is QTISPLYEQUKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF5N2O4/c1-19(2,14-6-11(23)7-15(24)16(14)22)9-20(32,21(25,26)27)18(31)29-12-3-4-13-10(5-12)8-28-33-17(13)30/h3-8,32H,9H2,1-2H3,(H,29,31).
What are the key properties of 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide has a molecular weight of 535.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 10119454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).