2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide

C12H8F3NO4S — CID 54475799

IUPAC2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide
SMILESO=C1COC(=O)C1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21-7-3-1-6(2-4-7)16-10(18)9-8(17)5-20-11(9)19/h1-4,9H,5H2,(H,16,18)
InChIKeyXLMJVIKGQDMVGL-UHFFFAOYSA-N
MW319.26 g/mol
LogP1.98
Rot. Bonds3

About 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide

2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide (PubChem CID 54475799) has the molecular formula C12H8F3NO4S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide
PubChem CID54475799
Molecular FormulaC12H8F3NO4S
Molecular Weight319.26 g/mol
Exact Mass319.01
IUPAC Name2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide
SMILESO=C1COC(=O)C1C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21-7-3-1-6(2-4-7)16-10(18)9-8(17)5-20-11(9)19/h1-4,9H,5H2,(H,16,18)
InChIKeyXLMJVIKGQDMVGL-UHFFFAOYSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide
CID 98096482
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
6-oxo-N-[4-(trifluoromethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 76871986
2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxamide
CID 79389152
N-[4-(trifluoromethylsulfanyl)phenyl]azepane-2-carboxamide
CID 64563218
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
2-(cyclopentylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60850132
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 80543411

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide?
The IUPAC name of 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide (CID 54475799) is 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide?
The canonical SMILES for 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide is O=C1COC(=O)C1C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide?
The InChIKey is XLMJVIKGQDMVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4S/c13-12(14,15)21-7-3-1-6(2-4-7)16-10(18)9-8(17)5-20-11(9)19/h1-4,9H,5H2,(H,16,18).
What are the key properties of 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide?
2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide has a molecular weight of 319.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 54475799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).