[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid

C28H23F3N4O6 — CID 72679540

About [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid

[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 72679540) has the molecular formula C28H23F3N4O6 and a molecular weight of 568.51 g/mol. Its IUPAC name is [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 72679540
• Molecular Formula: C28H23F3N4O6
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.16
• IUPAC Name: [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: NC(Cc1ccccc1)C(=O)Oc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22N4O4.C2HF3O2/c27-21(13-17-7-3-1-4-8-17)26(33)34-20-12-11-19(28-16-20)15-23-25(32)29-22(24(31)30-23)14-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1-12,14-16,21H,13,27H2,(H,29,32)(H,30,31);(H,6,7)
• InChIKey: DZYPVYSJMAJPIZ-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 168.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 72679540) is [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid is NC(Cc1ccccc1)C(=O)Oc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is DZYPVYSJMAJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4.C2HF3O2/c27-21(13-17-7-3-1-4-8-17)26(33)34-20-12-11-19(28-16-20)15-23-25(32)29-22(24(31)30-23)14-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1-12,14-16,21H,13,27H2,(H,29,32)(H,30,31);(H,6,7).

What are the key properties of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid?

[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 568.51 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72679540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).