3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one

C15H24F2N4O2 — CID 122546716

IUPAC3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2nccn2CC(F)F)CC1
InChIInChI=1S/C15H24F2N4O2/c1-19(2)11-3-6-20(7-4-11)14(23)9-12(22)15-18-5-8-21(15)10-13(16)17/h5,8,11-13,22H,3-4,6-7,9-10H2,1-2H3
InChIKeyAFXLWWLLFINRKM-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.12
Rot. Bonds6

About 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one

3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 122546716) has the molecular formula C15H24F2N4O2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID122546716
Molecular FormulaC15H24F2N4O2
Molecular Weight330.38 g/mol
Exact Mass330.19
IUPAC Name3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2nccn2CC(F)F)CC1
InChIInChI=1S/C15H24F2N4O2/c1-19(2)11-3-6-20(7-4-11)14(23)9-12(22)15-18-5-8-21(15)10-13(16)17/h5,8,11-13,22H,3-4,6-7,9-10H2,1-2H3
InChIKeyAFXLWWLLFINRKM-UHFFFAOYSA-N
XLogP1.12
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (CID 122546716) is 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is CN(C)C1CCN(C(=O)CC(O)c2nccn2CC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is AFXLWWLLFINRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4O2/c1-19(2)11-3-6-20(7-4-11)14(23)9-12(22)15-18-5-8-21(15)10-13(16)17/h5,8,11-13,22H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 330.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 122546716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).