2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid

C13H16F3N3O3 — CID 122066237

IUPAC2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H16F3N3O3/c1-7(12(21)22)11(20)19-4-2-3-8(6-19)10-17-5-9(18-10)13(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H,21,22)
InChIKeySUPJVRWKEFLGMX-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.86
Rot. Bonds3

About 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid

2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid (PubChem CID 122066237) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid
PubChem CID122066237
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C13H16F3N3O3/c1-7(12(21)22)11(20)19-4-2-3-8(6-19)10-17-5-9(18-10)13(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H,21,22)
InChIKeySUPJVRWKEFLGMX-UHFFFAOYSA-N
XLogP1.86
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]but-2-yn-1-one
CID 125142252
(4-fluoro-2-methylphenyl)-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479438
(2-fluoro-4-methylphenyl)-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 128995235
3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid
CID 120581560
(3-fluoro-4-pyridinyl)-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479643
(4-methyl-1,2,5-oxadiazol-3-yl)-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 128963906
(2,3-difluorophenyl)-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 128996049
(3-ethyl-4-pyridinyl)-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129346899
1,2-oxazol-3-yl-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 128996053
1,2-oxazol-3-yl-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479672
1,2-oxazol-3-yl-[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479671
N-(5-methoxypyrimidin-2-yl)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
CID 154738745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid (CID 122066237) is 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid?
The InChIKey is SUPJVRWKEFLGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-7(12(21)22)11(20)19-4-2-3-8(6-19)10-17-5-9(18-10)13(14,15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid?
2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid has a molecular weight of 319.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 122066237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).