(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

C15H23F3N4O2 — CID 122546688

IUPAC(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN(C)C1CCN(C(=O)C[C@H](O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4O2/c1-20(2)11-3-6-21(7-4-11)13(24)9-12(23)14-19-5-8-22(14)10-15(16,17)18/h5,8,11-12,23H,3-4,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQIRAITNGJZWEAU-LBPRGKRZSA-N
MW348.37 g/mol
LogP1.42
Rot. Bonds5

About (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 122546688) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID122546688
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN(C)C1CCN(C(=O)C[C@H](O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4O2/c1-20(2)11-3-6-21(7-4-11)13(24)9-12(23)14-19-5-8-22(14)10-15(16,17)18/h5,8,11-12,23H,3-4,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQIRAITNGJZWEAU-LBPRGKRZSA-N
XLogP1.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 122546688) is (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CN(C)C1CCN(C(=O)C[C@H](O)c2nccn2CC(F)(F)F)CC1.
What is the InChIKey of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is QIRAITNGJZWEAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-20(2)11-3-6-21(7-4-11)13(24)9-12(23)14-19-5-8-22(14)10-15(16,17)18/h5,8,11-12,23H,3-4,6-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 348.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 122546688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).