4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C22H21F3N2O4 — CID 3542714

IUPAC4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)CO2
InChIInChI=1S/C22H21F3N2O4/c1-14(28)16-7-8-19-18(11-16)27(21(30)13-31-19)9-3-6-20(29)26-12-15-4-2-5-17(10-15)22(23,24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,26,29)
InChIKeyGADDYPNBXOSBLL-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.73
Rot. Bonds7

About 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 3542714) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID3542714
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)CO2
InChIInChI=1S/C22H21F3N2O4/c1-14(28)16-7-8-19-18(11-16)27(21(30)13-31-19)9-3-6-20(29)26-12-15-4-2-5-17(10-15)22(23,24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,26,29)
InChIKeyGADDYPNBXOSBLL-UHFFFAOYSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 24536933
4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846882
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
3-(3-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110783584
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 3542714) is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CC(=O)c1ccc2c(c1)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)CO2.
What is the InChIKey of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is GADDYPNBXOSBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-14(28)16-7-8-19-18(11-16)27(21(30)13-31-19)9-3-6-20(29)26-12-15-4-2-5-17(10-15)22(23,24)25/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,26,29).
What are the key properties of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 434.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 3542714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).