[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate

C18H27F3N4O3 — CID 122546722

IUPAC[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
SMILESCCN(C)C1CCN(C(=O)CC(OC(C)=O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O3/c1-4-23(3)14-5-8-24(9-6-14)16(27)11-15(28-13(2)26)17-22-7-10-25(17)12-18(19,20)21/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyZKBDFVXRBRCJJV-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.38
Rot. Bonds7

About [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate

[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate (PubChem CID 122546722) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate.

Molecular Properties

Compound Name[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
PubChem CID122546722
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
SMILESCCN(C)C1CCN(C(=O)CC(OC(C)=O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O3/c1-4-23(3)14-5-8-24(9-6-14)16(27)11-15(28-13(2)26)17-22-7-10-25(17)12-18(19,20)21/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyZKBDFVXRBRCJJV-UHFFFAOYSA-N
XLogP2.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate?
The IUPAC name of [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate (CID 122546722) is [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate.
What is the SMILES notation for [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate?
The canonical SMILES for [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate is CCN(C)C1CCN(C(=O)CC(OC(C)=O)c2nccn2CC(F)(F)F)CC1.
What is the InChIKey of [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate?
The InChIKey is ZKBDFVXRBRCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-4-23(3)14-5-8-24(9-6-14)16(27)11-15(28-13(2)26)17-22-7-10-25(17)12-18(19,20)21/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate?
[3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate has a molecular weight of 404.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate is sourced from PubChem (CID 122546722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).