(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide

C13H19F3N4O2 — CID 156899576

IUPAC(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide
SMILESCO[C@@H](Cc1cn(C)c(C(F)(F)F)n1)C(=O)NC/C=C/CN
InChIInChI=1S/C13H19F3N4O2/c1-20-8-9(19-12(20)13(14,15)16)7-10(22-2)11(21)18-6-4-3-5-17/h3-4,8,10H,5-7,17H2,1-2H3,(H,18,21)/b4-3+/t10-/m0/s1
InChIKeyJKTQOOADXZHEOF-FSIBCCDJSA-N
MW320.32 g/mol
LogP0.63
Rot. Bonds7

About (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide

(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide (PubChem CID 156899576) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide
PubChem CID156899576
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide
SMILESCO[C@@H](Cc1cn(C)c(C(F)(F)F)n1)C(=O)NC/C=C/CN
InChIInChI=1S/C13H19F3N4O2/c1-20-8-9(19-12(20)13(14,15)16)7-10(22-2)11(21)18-6-4-3-5-17/h3-4,8,10H,5-7,17H2,1-2H3,(H,18,21)/b4-3+/t10-/m0/s1
InChIKeyJKTQOOADXZHEOF-FSIBCCDJSA-N
XLogP0.63
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide?
The IUPAC name of (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide (CID 156899576) is (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide?
The canonical SMILES for (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide is CO[C@@H](Cc1cn(C)c(C(F)(F)F)n1)C(=O)NC/C=C/CN.
What is the InChIKey of (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide?
The InChIKey is JKTQOOADXZHEOF-FSIBCCDJSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-20-8-9(19-12(20)13(14,15)16)7-10(22-2)11(21)18-6-4-3-5-17/h3-4,8,10H,5-7,17H2,1-2H3,(H,18,21)/b4-3+/t10-/m0/s1.
What are the key properties of (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide?
(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide has a molecular weight of 320.32 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide is sourced from PubChem (CID 156899576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).