2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide

C19H25FN4O4 — CID 129003617

IUPAC2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CC(=O)NCCOc2cccc(F)c2)c1=O
InChIInChI=1S/C19H25FN4O4/c1-3-23-18(17-13(2)7-9-28-17)22-24(19(23)26)12-16(25)21-8-10-27-15-6-4-5-14(20)11-15/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,25)/t13-,17+/m1/s1
InChIKeyLZEURNWJVPSZBY-DYVFJYSZSA-N
MW392.43 g/mol
LogP1.50
Rot. Bonds8

About 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide

2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide (PubChem CID 129003617) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
PubChem CID129003617
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CC(=O)NCCOc2cccc(F)c2)c1=O
InChIInChI=1S/C19H25FN4O4/c1-3-23-18(17-13(2)7-9-28-17)22-24(19(23)26)12-16(25)21-8-10-27-15-6-4-5-14(20)11-15/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,25)/t13-,17+/m1/s1
InChIKeyLZEURNWJVPSZBY-DYVFJYSZSA-N
XLogP1.50
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 92634189
4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 129001416
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
CID 86868045
tert-butyl (2R)-2-[3-[2-(3-fluorophenoxy)ethylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 124889172
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
1-cyclopropyl-N-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42959728
2-[cyclopropyl-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122100687

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide (CID 129003617) is 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide is CCn1c([C@H]2OCC[C@H]2C)nn(CC(=O)NCCOc2cccc(F)c2)c1=O.
What is the InChIKey of 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The InChIKey is LZEURNWJVPSZBY-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-3-23-18(17-13(2)7-9-28-17)22-24(19(23)26)12-16(25)21-8-10-27-15-6-4-5-14(20)11-15/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,25)/t13-,17+/m1/s1.
What are the key properties of 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide has a molecular weight of 392.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 129003617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).