N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C14H13F3N2O4 — CID 24686035

IUPACN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1
InChIInChI=1S/C14H13F3N2O4/c1-19(14(21)10-7-22-4-5-23-10)6-11(20)18-9-3-2-8(15)12(16)13(9)17/h2-3,7H,4-6H2,1H3,(H,18,20)
InChIKeySMBCLICDRCBRTF-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.39
Rot. Bonds4

About N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 24686035) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID24686035
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1
InChIInChI=1S/C14H13F3N2O4/c1-19(14(21)10-7-22-4-5-23-10)6-11(20)18-9-3-2-8(15)12(16)13(9)17/h2-3,7H,4-6H2,1H3,(H,18,20)
InChIKeySMBCLICDRCBRTF-UHFFFAOYSA-N
XLogP1.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 24686035) is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1.
What is the InChIKey of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is SMBCLICDRCBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-19(14(21)10-7-22-4-5-23-10)6-11(20)18-9-3-2-8(15)12(16)13(9)17/h2-3,7H,4-6H2,1H3,(H,18,20).
What are the key properties of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 330.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 24686035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).