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

C18H27F3N4O3 — CID 122546710

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

[(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate (PubChem CID 122546710) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [(1S)-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: [(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
• PubChem CID: 122546710
• Molecular Formula: C18H27F3N4O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.20
• IUPAC Name: [(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
• SMILES: CCN(C)C1CCN(C(=O)C[C@H](OC(C)=O)c2nccn2CC(F)(F)F)CC1
• InChI: 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/t15-/m0/s1
• InChIKey: ZKBDFVXRBRCJJV-HNNXBMFYSA-N
• XLogP: 2.38
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-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 [(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate (CID 122546710) is [(1S)-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 [(1S)-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 [(1S)-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)C[C@H](OC(C)=O)c2nccn2CC(F)(F)F)CC1.

What is the InChIKey of [(1S)-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-HNNXBMFYSA-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/t15-/m0/s1.

What are the key properties of [(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate?

[(1S)-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 [(1S)-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 122546710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).