2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C17H18F3N4O5+ — CID 53290018

IUPAC2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[n+]1[nH]oc(=O)c1CN1CCOC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3N4O5/c1-23-12(16(27)29-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27)/p+1
InChIKeyFSJNOFZOSYTVFI-UHFFFAOYSA-O
MW415.35 g/mol
LogP0.57
Rot. Bonds5

About 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 53290018) has the molecular formula C17H18F3N4O5+ and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID53290018
Molecular FormulaC17H18F3N4O5+
Molecular Weight415.35 g/mol
Exact Mass415.12
IUPAC Name2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[n+]1[nH]oc(=O)c1CN1CCOC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3N4O5/c1-23-12(16(27)29-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27)/p+1
InChIKeyFSJNOFZOSYTVFI-UHFFFAOYSA-O
XLogP0.57
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
N-(4-iodophenyl)-2-[3-oxo-4-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]morpholin-2-yl]acetamide
CID 53296202
3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
CID 53289516
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
2-(4-ethyl-3-oxomorpholin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2955032
[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
CID 23101022
4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296229
methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53296024
N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
phenacyl 4-[[2-(4-ethyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22778078
dimethyl 5-[[2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 41000175
2-(oxetan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84575366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 53290018) is 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is C[n+]1[nH]oc(=O)c1CN1CCOC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FSJNOFZOSYTVFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F3N4O5/c1-23-12(16(27)29-22-23)9-24-6-7-28-13(15(24)26)8-14(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,13H,6-9H2,1H3,(H-,21,22,25,27)/p+1.
What are the key properties of 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 415.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).