(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C17H23F3N2O2 — CID 10688803

IUPAC(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-12-10-22(15(23)16(3,24)17(18,19)20)13(2)9-21(12)11-14-7-5-4-6-8-14/h4-8,12-13,24H,9-11H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeyVRUHOUHYPBCHJF-WOSRLPQWSA-N
MW344.38 g/mol
LogP2.42
Rot. Bonds3

About (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 10688803) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID10688803
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-12-10-22(15(23)16(3,24)17(18,19)20)13(2)9-21(12)11-14-7-5-4-6-8-14/h4-8,12-13,24H,9-11H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeyVRUHOUHYPBCHJF-WOSRLPQWSA-N
XLogP2.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 10688803) is (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is VRUHOUHYPBCHJF-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-12-10-22(15(23)16(3,24)17(18,19)20)13(2)9-21(12)11-14-7-5-4-6-8-14/h4-8,12-13,24H,9-11H2,1-3H3/t12-,13+,16+/m0/s1.
What are the key properties of (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 344.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 10688803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).