(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

C20H21F3N4O5 — CID 134150197

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134150197) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 134150197
• Molecular Formula: C20H21F3N4O5
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.15
• IUPAC Name: (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N4O3.C2HF3O2/c1-10-5-6-11(25-10)7-13-16(23)22-14(17(24)21-13)8-12-15(18(2,3)4)20-9-19-12;3-2(4,5)1(6)7/h5-9H,1-4H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b13-7-,14-8-
• InChIKey: CMVOERHEIGBQSZ-QMRHWWNPSA-N
• XLogP: 1.28
• TPSA: 144.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134150197) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is Cc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.O=C(O)C(F)(F)F.

What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?

The InChIKey is CMVOERHEIGBQSZ-QMRHWWNPSA-N. The full InChI is InChI=1S/C18H20N4O3.C2HF3O2/c1-10-5-6-11(25-10)7-13-16(23)22-14(17(24)21-13)8-12-15(18(2,3)4)20-9-19-12;3-2(4,5)1(6)7/h5-9H,1-4H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b13-7-,14-8-;.

What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134150197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).