1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C13H18F6N2O4 — CID 130456590

IUPAC1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)N1C[C@@](O)(C(F)(F)F)N(C(=O)C(C)(C)C)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-7(22)20-5-11(25,13(17,18)19)21(8(23)9(2,3)4)6-10(20,24)12(14,15)16/h24-25H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyHZZOSEHBBKGSDI-GHMZBOCLSA-N
MW380.29 g/mol
LogP1.23
Rot. Bonds

About 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 130456590) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID130456590
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Name1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)N1C[C@@](O)(C(F)(F)F)N(C(=O)C(C)(C)C)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-7(22)20-5-11(25,13(17,18)19)21(8(23)9(2,3)4)6-10(20,24)12(14,15)16/h24-25H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyHZZOSEHBBKGSDI-GHMZBOCLSA-N
XLogP1.23
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 130456590) is 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(=O)N1C[C@@](O)(C(F)(F)F)N(C(=O)C(C)(C)C)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HZZOSEHBBKGSDI-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-7(22)20-5-11(25,13(17,18)19)21(8(23)9(2,3)4)6-10(20,24)12(14,15)16/h24-25H,5-6H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 380.29 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-acetyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 130456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).