2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C22H21F3N2O4 — CID 84563116

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C(C)O2
InChIInChI=1S/C22H21F3N2O4/c1-3-4-18(28)14-5-10-19-17(11-14)27(21(30)13(2)31-19)12-20(29)26-16-8-6-15(7-9-16)22(23,24)25/h5-11,13H,3-4,12H2,1-2H3,(H,26,29)
InChIKeyZCRDZYUUAQRIIO-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.44
Rot. Bonds6

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 84563116) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID84563116
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C(C)O2
InChIInChI=1S/C22H21F3N2O4/c1-3-4-18(28)14-5-10-19-17(11-14)27(21(30)13(2)31-19)12-20(29)26-16-8-6-15(7-9-16)22(23,24)25/h5-11,13H,3-4,12H2,1-2H3,(H,26,29)
InChIKeyZCRDZYUUAQRIIO-UHFFFAOYSA-N
XLogP4.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-chlorophenyl)acetamide
CID 84563095
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 84563089
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 84563120
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 84562509
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 84563133
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 84563116) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZCRDZYUUAQRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-3-4-18(28)14-5-10-19-17(11-14)27(21(30)13(2)31-19)12-20(29)26-16-8-6-15(7-9-16)22(23,24)25/h5-11,13H,3-4,12H2,1-2H3,(H,26,29).
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 84563116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).