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

C16H17F3N2O4 — CID 24982000

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1
InChIInChI=1S/C16H17F3N2O4/c1-2-5-21(16(23)12-9-24-6-7-25-12)8-13(22)20-11-4-3-10(17)14(18)15(11)19/h3-4,9H,2,5-8H2,1H3,(H,20,22)
InChIKeyJQCWPDUXGVTSIE-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.17
Rot. Bonds6

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

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 24982000) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID24982000
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1
InChIInChI=1S/C16H17F3N2O4/c1-2-5-21(16(23)12-9-24-6-7-25-12)8-13(22)20-11-4-3-10(17)14(18)15(11)19/h3-4,9H,2,5-8H2,1H3,(H,20,22)
InChIKeyJQCWPDUXGVTSIE-UHFFFAOYSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.17
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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Related Compounds

N-(3,4-difluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18170542
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686035
N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 25162388
N-Phenyl-2-(1,4,7,10-tetraoxa-13-aza-cyclopentadec-13-yl)-acetamide
CID 3095230
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
N-methyl-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 7178516
2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)-N-(propan-2-yl)acetamide
CID 7178544
2-[(6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-phenylacetamide
CID 18575662
N-(4-fluorophenyl)-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 18575725
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 25161829
3-[2-[4-(3-Fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
CID 162673412
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17402424

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 24982000) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is JQCWPDUXGVTSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-5-21(16(23)12-9-24-6-7-25-12)8-13(22)20-11-4-3-10(17)14(18)15(11)19/h3-4,9H,2,5-8H2,1H3,(H,20,22).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 358.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 24982000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).