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

C19H18BrF3N4O5 — CID 134154512

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

(3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134154512) has the molecular formula C19H18BrF3N4O5 and a molecular weight of 519.27 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 134154512
• Molecular Formula: C19H18BrF3N4O5
• Molecular Weight: 519.27 g/mol
• Exact Mass: 518.04
• IUPAC Name: (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc(Br)o2)[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H17BrN4O3.C2HF3O2/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9;3-2(4,5)1(6)7/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b11-6-,12-7-
• InChIKey: GEVPSVOQCQTBHD-CVLCCZRFSA-N
• XLogP: 1.73
• TPSA: 144.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.27
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134154512) is (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc(Br)o2)[nH]c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is GEVPSVOQCQTBHD-CVLCCZRFSA-N. The full InChI is InChI=1S/C17H17BrN4O3.C2HF3O2/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9;3-2(4,5)1(6)7/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b11-6-,12-7-;.

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

(3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 519.27 g/mol, XLogP of 1.73, 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-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134154512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).