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

C21H21F3N2O4 — CID 24599037

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccc(COCC(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H21F3N2O4/c1-14-20(28)26(17-4-2-3-5-18(17)30-14)11-19(27)25-10-15-6-8-16(9-7-15)12-29-13-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27)
InChIKeyHMYNAORUCWWUCJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.20
Rot. Bonds7

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

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide (PubChem CID 24599037) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
PubChem CID24599037
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccc(COCC(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H21F3N2O4/c1-14-20(28)26(17-4-2-3-5-18(17)30-14)11-19(27)25-10-15-6-8-16(9-7-15)12-29-13-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27)
InChIKeyHMYNAORUCWWUCJ-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 24623208
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 51611832
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide (CID 24599037) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide is CC1Oc2ccccc2N(CC(=O)NCc2ccc(COCC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The InChIKey is HMYNAORUCWWUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-14-20(28)26(17-4-2-3-5-18(17)30-14)11-19(27)25-10-15-6-8-16(9-7-15)12-29-13-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide has a molecular weight of 422.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).