4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

C21H14F4N2O3S — CID 25254722

IUPAC4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3cccs3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H14F4N2O3S/c22-14-6-3-12(4-7-14)18(28)26-11-20(21(23,24)25)15-10-13(17-2-1-9-31-17)5-8-16(15)27-19(29)30-20/h1-10H,11H2,(H,26,28)(H,27,29)
InChIKeyVNGRCHDCXYNOGW-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.30
Rot. Bonds4

About 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 25254722) has the molecular formula C21H14F4N2O3S and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID25254722
Molecular FormulaC21H14F4N2O3S
Molecular Weight450.41 g/mol
Exact Mass450.07
IUPAC Name4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3cccs3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H14F4N2O3S/c22-14-6-3-12(4-7-14)18(28)26-11-20(21(23,24)25)15-10-13(17-2-1-9-31-17)5-8-16(15)27-19(29)30-20/h1-10H,11H2,(H,26,28)(H,27,29)
InChIKeyVNGRCHDCXYNOGW-UHFFFAOYSA-N
XLogP5.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 25254722) is 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-c3cccs3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is VNGRCHDCXYNOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O3S/c22-14-6-3-12(4-7-14)18(28)26-11-20(21(23,24)25)15-10-13(17-2-1-9-31-17)5-8-16(15)27-19(29)30-20/h1-10H,11H2,(H,26,28)(H,27,29).
What are the key properties of 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 450.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 25254722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).