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

C14H21F3N4O2 — CID 122546696

IUPAC(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCNC1CCN(C(=O)C[C@@H](O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-18-10-2-5-20(6-3-10)12(23)8-11(22)13-19-4-7-21(13)9-14(15,16)17/h4,7,10-11,18,22H,2-3,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyMHFHHRYCBIKRTD-LLVKDONJSA-N
MW334.34 g/mol
LogP1.08
Rot. Bonds5

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

(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 122546696) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID122546696
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCNC1CCN(C(=O)C[C@@H](O)c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-18-10-2-5-20(6-3-10)12(23)8-11(22)13-19-4-7-21(13)9-14(15,16)17/h4,7,10-11,18,22H,2-3,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyMHFHHRYCBIKRTD-LLVKDONJSA-N
XLogP1.08
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 122546696) is (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CNC1CCN(C(=O)C[C@@H](O)c2nccn2CC(F)(F)F)CC1.
What is the InChIKey of (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is MHFHHRYCBIKRTD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-18-10-2-5-20(6-3-10)12(23)8-11(22)13-19-4-7-21(13)9-14(15,16)17/h4,7,10-11,18,22H,2-3,5-6,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 334.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 122546696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).