5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one

C23H19F7N2O4 — CID 87870289

IUPAC5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one
SMILESCc1noc(=O)c2ccc(C(=O)C(O)(CC(C)(C)c3cc(F)ccc3C(F)(F)F)C(F)(F)F)c(N)c12
InChIInChI=1S/C23H19F7N2O4/c1-10-16-12(19(34)36-32-10)5-6-13(17(16)31)18(33)21(35,23(28,29)30)9-20(2,3)15-8-11(24)4-7-14(15)22(25,26)27/h4-8,35H,9,31H2,1-3H3
InChIKeyQHDCDFOTGJDIBJ-UHFFFAOYSA-N
MW520.40 g/mol
LogP5.08
Rot. Bonds5

About 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one

5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one (PubChem CID 87870289) has the molecular formula C23H19F7N2O4 and a molecular weight of 520.40 g/mol. Its IUPAC name is 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one.

Molecular Properties

Compound Name5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one
PubChem CID87870289
Molecular FormulaC23H19F7N2O4
Molecular Weight520.40 g/mol
Exact Mass520.12
IUPAC Name5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one
SMILESCc1noc(=O)c2ccc(C(=O)C(O)(CC(C)(C)c3cc(F)ccc3C(F)(F)F)C(F)(F)F)c(N)c12
InChIInChI=1S/C23H19F7N2O4/c1-10-16-12(19(34)36-32-10)5-6-13(17(16)31)18(33)21(35,23(28,29)30)9-20(2,3)15-8-11(24)4-7-14(15)22(25,26)27/h4-8,35H,9,31H2,1-3H3
InChIKeyQHDCDFOTGJDIBJ-UHFFFAOYSA-N
XLogP5.08
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-1-pyridin-4-yl-2-(trifluoromethyl)pentan-1-one
CID 67102307
2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948410
4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948869
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
4-(2-bromo-3,5-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10119454
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
2-[2-(2-chloro-5-fluorophenyl)-2-methylpropyl]-2-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)oct-3-ynamide
CID 71228561
4-(2,3-difluorophenyl)-2-hydroxy-4-methyl-N-(1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10204596

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one?
The IUPAC name of 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one (CID 87870289) is 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one.
What is the SMILES notation for 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one?
The canonical SMILES for 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one is Cc1noc(=O)c2ccc(C(=O)C(O)(CC(C)(C)c3cc(F)ccc3C(F)(F)F)C(F)(F)F)c(N)c12.
What is the InChIKey of 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one?
The InChIKey is QHDCDFOTGJDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N2O4/c1-10-16-12(19(34)36-32-10)5-6-13(17(16)31)18(33)21(35,23(28,29)30)9-20(2,3)15-8-11(24)4-7-14(15)22(25,26)27/h4-8,35H,9,31H2,1-3H3.
What are the key properties of 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one?
5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one has a molecular weight of 520.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoyl]-4-methyl-2,3-benzoxazin-1-one is sourced from PubChem (CID 87870289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).