3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

C15H18F6N2O4 — CID 550449

IUPAC3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O4/c1-5-7(4)9-11(25)22(12(26)14(16,17)18)8(6(2)3)10(24)23(9)13(27)15(19,20)21/h6-9H,5H2,1-4H3
InChIKeyHAAUKZAUEDWGLB-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.27
Rot. Bonds3

About 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione

3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 550449) has the molecular formula C15H18F6N2O4 and a molecular weight of 404.31 g/mol. Its IUPAC name is 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID550449
Molecular FormulaC15H18F6N2O4
Molecular Weight404.31 g/mol
Exact Mass404.12
IUPAC Name3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O4/c1-5-7(4)9-11(25)22(12(26)14(16,17)18)8(6(2)3)10(24)23(9)13(27)15(19,20)21/h6-9H,5H2,1-4H3
InChIKeyHAAUKZAUEDWGLB-UHFFFAOYSA-N
XLogP2.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 550449) is 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(C(C)C)C(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is HAAUKZAUEDWGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O4/c1-5-7(4)9-11(25)22(12(26)14(16,17)18)8(6(2)3)10(24)23(9)13(27)15(19,20)21/h6-9H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 404.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 550449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).