(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione

C14H13F3N2O2 — CID 101467534

IUPAC(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@@H](Cc2ccccc2)N(CC(F)(F)F)C1=O
InChIInChI=1S/C14H13F3N2O2/c1-9-13(21)19(8-14(15,16)17)11(12(20)18-9)7-10-5-3-2-4-6-10/h2-6,11H,1,7-8H2,(H,18,20)/t11-/m1/s1
InChIKeyNQZUVSOGTQCHFH-LLVKDONJSA-N
MW298.26 g/mol
LogP1.63
Rot. Bonds3

About (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione

(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione (PubChem CID 101467534) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
PubChem CID101467534
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@@H](Cc2ccccc2)N(CC(F)(F)F)C1=O
InChIInChI=1S/C14H13F3N2O2/c1-9-13(21)19(8-14(15,16)17)11(12(20)18-9)7-10-5-3-2-4-6-10/h2-6,11H,1,7-8H2,(H,18,20)/t11-/m1/s1
InChIKeyNQZUVSOGTQCHFH-LLVKDONJSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The IUPAC name of (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione (CID 101467534) is (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione.
What is the SMILES notation for (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The canonical SMILES for (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione is C=C1NC(=O)[C@@H](Cc2ccccc2)N(CC(F)(F)F)C1=O.
What is the InChIKey of (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The InChIKey is NQZUVSOGTQCHFH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-13(21)19(8-14(15,16)17)11(12(20)18-9)7-10-5-3-2-4-6-10/h2-6,11H,1,7-8H2,(H,18,20)/t11-/m1/s1.
What are the key properties of (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione has a molecular weight of 298.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione is sourced from PubChem (CID 101467534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).