3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one

C13H20F2N4O2 — CID 162569400

IUPAC3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O2/c1-16-9-2-5-18(6-3-9)11(21)8-10(20)12-17-4-7-19(12)13(14)15/h4,7,9-10,13,16,20H,2-3,5-6,8H2,1H3
InChIKeyLOWDECHGSASIBS-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.91
Rot. Bonds5

About 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one

3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 162569400) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID162569400
Molecular FormulaC13H20F2N4O2
Molecular Weight302.32 g/mol
Exact Mass302.16
IUPAC Name3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O2/c1-16-9-2-5-18(6-3-9)11(21)8-10(20)12-17-4-7-19(12)13(14)15/h4,7,9-10,13,16,20H,2-3,5-6,8H2,1H3
InChIKeyLOWDECHGSASIBS-UHFFFAOYSA-N
XLogP0.91
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(Dimethylamino)piperidin-1-yl)-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)propan-1-one, (S)-
CID 122546756
4,4,4-trifluoro-3-hydroxy-N-(4-methylcyclohexyl)-3-(1-methylimidazol-2-yl)butanamide
CID 45804408
4,4,4-trifluoro-3-hydroxy-N-(2-methylcyclohexyl)-3-(1-methylimidazol-2-yl)butanamide
CID 45805355
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
CID 56739423
2-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 75430289
N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 91796843
3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide
CID 164635533
1-[4-(Methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 117984717
1-(4-Aminopiperidin-1-yl)-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 117984722
3-[1-(2,2-Difluoroethyl)imidazol-2-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 117984726
1-(4-Aminopiperidin-1-yl)-3-[1-(2,2-difluoroethyl)imidazol-2-yl]propan-1-one
CID 117984729

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one (CID 162569400) is 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCN(C(=O)CC(O)c2nccn2C(F)F)CC1.
What is the InChIKey of 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is LOWDECHGSASIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-16-9-2-5-18(6-3-9)11(21)8-10(20)12-17-4-7-19(12)13(14)15/h4,7,9-10,13,16,20H,2-3,5-6,8H2,1H3.
What are the key properties of 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 302.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 162569400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).