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

C16H20F6N2O4 — CID 550450

IUPAC3,6-di(butan-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)CC)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6N2O4/c1-5-7(3)9-11(25)24(14(28)16(20,21)22)10(8(4)6-2)12(26)23(9)13(27)15(17,18)19/h7-10H,5-6H2,1-4H3
InChIKeyQWMZTZRIQOEREC-UHFFFAOYSA-N
MW418.33 g/mol
LogP2.66
Rot. Bonds4

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

3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 550450) has the molecular formula C16H20F6N2O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID550450
Molecular FormulaC16H20F6N2O4
Molecular Weight418.33 g/mol
Exact Mass418.13
IUPAC Name3,6-di(butan-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)CC)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6N2O4/c1-5-7(3)9-11(25)24(14(28)16(20,21)22)10(8(4)6-2)12(26)23(9)13(27)15(17,18)19/h7-10H,5-6H2,1-4H3
InChIKeyQWMZTZRIQOEREC-UHFFFAOYSA-N
XLogP2.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 550450) is 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3,6-di(butan-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)CC)C(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is QWMZTZRIQOEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O4/c1-5-7(3)9-11(25)24(14(28)16(20,21)22)10(8(4)6-2)12(26)23(9)13(27)15(17,18)19/h7-10H,5-6H2,1-4H3.
What are the key properties of 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione has a molecular weight of 418.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(butan-2-yl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 550450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).