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

C14H22F2N4O2 — CID 122546749

IUPAC3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1
InChIInChI=1S/C14H22F2N4O2/c1-18(2)10-3-6-19(7-4-10)12(22)9-11(21)13-17-5-8-20(13)14(15)16/h5,8,10-11,14,21H,3-4,6-7,9H2,1-2H3
InChIKeyNKLIUWBVMUAJKY-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.25
Rot. Bonds5

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

3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 122546749) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID122546749
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Name3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1
InChIInChI=1S/C14H22F2N4O2/c1-18(2)10-3-6-19(7-4-10)12(22)9-11(21)13-17-5-8-20(13)14(15)16/h5,8,10-11,14,21H,3-4,6-7,9H2,1-2H3
InChIKeyNKLIUWBVMUAJKY-UHFFFAOYSA-N
XLogP1.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (CID 122546749) is 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is CN(C)C1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1.
What is the InChIKey of 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is NKLIUWBVMUAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-18(2)10-3-6-19(7-4-10)12(22)9-11(21)13-17-5-8-20(13)14(15)16/h5,8,10-11,14,21H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 316.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)imidazol-2-yl]-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 122546749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).