4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride

C13H17ClF3N3O3 — CID 120586978

IUPAC4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.Cl
InChIInChI=1S/C13H16F3N3O3.ClH/c1-22-7(5-17)4-10(20)18-6-11(21)19-9-3-2-8(14)12(15)13(9)16;/h2-3,7H,4-6,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyMTDBWRDOFORQCQ-UHFFFAOYSA-N
MW355.74 g/mol
LogP0.94
Rot. Bonds7

About 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride

4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride (PubChem CID 120586978) has the molecular formula C13H17ClF3N3O3 and a molecular weight of 355.74 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride
PubChem CID120586978
Molecular FormulaC13H17ClF3N3O3
Molecular Weight355.74 g/mol
Exact Mass355.09
IUPAC Name4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.Cl
InChIInChI=1S/C13H16F3N3O3.ClH/c1-22-7(5-17)4-10(20)18-6-11(21)19-9-3-2-8(14)12(15)13(9)16;/h2-3,7H,4-6,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyMTDBWRDOFORQCQ-UHFFFAOYSA-N
XLogP0.94
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
4-amino-3-methoxy-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]butanamide
CID 120591295
4-amino-N-(4-bromo-2-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586484
4-amino-3-methoxy-N-(2,4,5-trifluorophenyl)butanamide;hydrochloride
CID 120588070
4-amino-N-(4-chloro-2-methylphenyl)-3-methoxybutanamide
CID 103154240
4-amino-N-(3-chloro-2-fluorophenyl)-3-methoxybutanamide
CID 103154278
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride (CID 120586978) is 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride is COC(CN)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride?
The InChIKey is MTDBWRDOFORQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3.ClH/c1-22-7(5-17)4-10(20)18-6-11(21)19-9-3-2-8(14)12(15)13(9)16;/h2-3,7H,4-6,17H2,1H3,(H,18,20)(H,19,21);1H.
What are the key properties of 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride?
4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride has a molecular weight of 355.74 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 120586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).