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

C16H20F6N2O4 — CID 550216

IUPAC3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(CC(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6N2O4/c1-5-8(4)10-12(26)23(13(27)15(17,18)19)9(6-7(2)3)11(25)24(10)14(28)16(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyKYAFPFKWDFQFJJ-UHFFFAOYSA-N
MW418.33 g/mol
LogP2.66
Rot. Bonds4

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

3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (PubChem CID 550216) has the molecular formula C16H20F6N2O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
PubChem CID550216
Molecular FormulaC16H20F6N2O4
Molecular Weight418.33 g/mol
Exact Mass418.13
IUPAC Name3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
SMILESCCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(CC(C)C)C(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H20F6N2O4/c1-5-8(4)10-12(26)23(13(27)15(17,18)19)9(6-7(2)3)11(25)24(10)14(28)16(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyKYAFPFKWDFQFJJ-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

Analyze 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione with MolForge

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Related Compounds

N,N-dimethyl-2-[4-(trifluoromethyl)piperidin-1-yl]propanamide
CID 72115498
1,4-Bis(trifluoroacetyl)-3,6-bis(2-methylpropyl)-2,5-diketopiperazine
CID 550414
1,4-Bis(trifluoroacetyl)-3-(1-methylethyl)-6-(2-methylpropyl)-2,5-diketopiperazine
CID 550447
1,4-Bis(trifluoroacetyl)-3-(2-methylethyl)-6-(1-methylpropyl)-2,5-diketopiperazine
CID 550449
1,4-Bis(trifluoroacetyl)-3,6-bis(1-methylpropyl)-2,5-diketopiperazine
CID 550450
1,4-Bis(trifluoroacetyl)-3,6-di(1-methylethyl)-2,5-diketopiperazine
CID 550470
1,4-Bis(trifluoroacetyl)-3-(2-methylethyl)-2,5-diketopiperazine
CID 581185
1,4-Bis(trifluoroacetyl)-3-(3-methylpropyl)-2,5-diketopiperazine
CID 581186
1,4-Bis(trifluoroacetyl)-3-methyl-6-(1-methylpropyl)-2,5-diketopiperazine
CID 587695
1,4-Bis(trifluoroacetyl)-3-methyl-6-(2-methylpropyl)-2,5-diketopiperazine
CID 587921
2-[2-Oxo-4-(2,2,2-trifluoroethyl)piperidin-1-yl]butanamide
CID 9943251
2-[4-(2,2-Difluoroethyl)-2-oxopiperidin-1-yl]butanamide
CID 9878168

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione (CID 550216) is 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is CCC(C)C1C(=O)N(C(=O)C(F)(F)F)C(CC(C)C)C(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
The InChIKey is KYAFPFKWDFQFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O4/c1-5-8(4)10-12(26)23(13(27)15(17,18)19)9(6-7(2)3)11(25)24(10)14(28)16(20,21)22/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione?
3-butan-2-yl-6-(2-methylpropyl)-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-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione is sourced from PubChem (CID 550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).