(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid

C17H17F3N4O4 — CID 172898586

IUPAC(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C15H16N4O2.C2HF3O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11;3-2(4,5)1(6)7/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20);(H,6,7)/t12-,13-;/m0./s1
InChIKeyQBUOXLMWDTXPLT-QNTKWALQSA-N
MW398.34 g/mol
LogP0.81
Rot. Bonds4

About (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid

(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 172898586) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID172898586
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C15H16N4O2.C2HF3O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11;3-2(4,5)1(6)7/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20);(H,6,7)/t12-,13-;/m0./s1
InChIKeyQBUOXLMWDTXPLT-QNTKWALQSA-N
XLogP0.81
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 172898586) is (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is QBUOXLMWDTXPLT-QNTKWALQSA-N. The full InChI is InChI=1S/C15H16N4O2.C2HF3O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11;3-2(4,5)1(6)7/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20);(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172898586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).