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

C21H13F7N4O3 — CID 87470850

IUPAC4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H13F7N4O3/c22-12-3-1-11(2-4-12)17(33)29-10-19(21(26,27)28)14-9-13(5-6-15(14)30-18(34)35-19)32-8-7-16(31-32)20(23,24)25/h1-9H,10H2,(H,29,33)(H,30,34)
InChIKeyGHGQQHZNTNOROQ-UHFFFAOYSA-N
MW502.35 g/mol
LogP4.78
Rot. Bonds4

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

4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 87470850) has the molecular formula C21H13F7N4O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID87470850
Molecular FormulaC21H13F7N4O3
Molecular Weight502.35 g/mol
Exact Mass502.09
IUPAC Name4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H13F7N4O3/c22-12-3-1-11(2-4-12)17(33)29-10-19(21(26,27)28)14-9-13(5-6-15(14)30-18(34)35-19)32-8-7-16(31-32)20(23,24)25/h1-9H,10H2,(H,29,33)(H,30,34)
InChIKeyGHGQQHZNTNOROQ-UHFFFAOYSA-N
XLogP4.78
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 87470850) is 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is GHGQQHZNTNOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N4O3/c22-12-3-1-11(2-4-12)17(33)29-10-19(21(26,27)28)14-9-13(5-6-15(14)30-18(34)35-19)32-8-7-16(31-32)20(23,24)25/h1-9H,10H2,(H,29,33)(H,30,34).
What are the key properties of 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 502.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 87470850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).