3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide

C16H11F3N2O3 — CID 110699758

IUPAC3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide
SMILESO=C1COc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)9-4-6-10(7-5-9)20-15(23)11-2-1-3-12-14(11)21-13(22)8-24-12/h1-7H,8H2,(H,20,23)(H,21,22)
InChIKeyWMQOGWNSRQLGRT-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.29
Rot. Bonds2

About 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide

3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide (PubChem CID 110699758) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide
PubChem CID110699758
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide
SMILESO=C1COc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)9-4-6-10(7-5-9)20-15(23)11-2-1-3-12-14(11)21-13(22)8-24-12/h1-7H,8H2,(H,20,23)(H,21,22)
InChIKeyWMQOGWNSRQLGRT-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699731
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-5-carbonyl)amino]benzoate
CID 110699795
N-(3-methylbutyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699703
N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699743
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
N-[1-(2,6-difluorophenyl)-3-methylcyclobutyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 167985959
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
N-[(2-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699663
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide?
The IUPAC name of 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide (CID 110699758) is 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide is O=C1COc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N1.
What is the InChIKey of 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide?
The InChIKey is WMQOGWNSRQLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)9-4-6-10(7-5-9)20-15(23)11-2-1-3-12-14(11)21-13(22)8-24-12/h1-7H,8H2,(H,20,23)(H,21,22).
What are the key properties of 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide?
3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide has a molecular weight of 336.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 110699758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).