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

C20H19F3N2O4 — CID 24623208

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H19F3N2O4/c1-13-19(27)25(16-4-2-3-5-17(16)29-13)11-18(26)24-10-14-6-8-15(9-7-14)28-12-20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26)
InChIKeyNWONEAQXPNLVLN-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.06
Rot. Bonds6

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

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 24623208) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID24623208
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H19F3N2O4/c1-13-19(27)25(16-4-2-3-5-17(16)29-13)11-18(26)24-10-14-6-8-15(9-7-14)28-12-20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26)
InChIKeyNWONEAQXPNLVLN-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 24623208) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is CC1Oc2ccccc2N(CC(=O)NCc2ccc(OCC(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-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is NWONEAQXPNLVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13-19(27)25(16-4-2-3-5-17(16)29-13)11-18(26)24-10-14-6-8-15(9-7-14)28-12-20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 408.38 g/mol, XLogP of 3.06, 6 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-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 24623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).