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

C15H18F6N2O4 — CID 550447

IUPAC3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C(=O)C(F)(F)F)C(C(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O4/c1-6(2)5-8-10(24)23(13(27)15(19,20)21)9(7(3)4)11(25)22(8)12(26)14(16,17)18/h6-9H,5H2,1-4H3
InChIKeyZKPATXJJZXDYNT-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.27
Rot. Bonds3

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

3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 550447) has the molecular formula C15H18F6N2O4 and a molecular weight of 404.31 g/mol. Its IUPAC name is 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID550447
Molecular FormulaC15H18F6N2O4
Molecular Weight404.31 g/mol
Exact Mass404.12
IUPAC Name3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)N(C(=O)C(F)(F)F)C(C(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O4/c1-6(2)5-8-10(24)23(13(27)15(19,20)21)9(7(3)4)11(25)22(8)12(26)14(16,17)18/h6-9H,5H2,1-4H3
InChIKeyZKPATXJJZXDYNT-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-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 550447) is 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CC(C)CC1C(=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-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is ZKPATXJJZXDYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O4/c1-6(2)5-8-10(24)23(13(27)15(19,20)21)9(7(3)4)11(25)22(8)12(26)14(16,17)18/h6-9H,5H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-(2-methylpropyl)-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-(2-methylpropyl)-6-propan-2-yl-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).