(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

C32H33FN6O3 — CID 171456895

About (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 171456895) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
• PubChem CID: 171456895
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
• SMILES: O=C(c1ccc(F)cc1)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ncn(CCCN4CCNCC4)c3C3CC3)[nH]c2=O)c1
• InChI: InChI=1S/C32H33FN6O3/c33-25-9-7-23(8-10-25)30(40)24-4-1-3-21(17-24)18-27-31(41)37-28(32(42)36-27)19-26-29(22-5-6-22)39(20-35-26)14-2-13-38-15-11-34-12-16-38/h1,3-4,7-10,17-20,22,34H,2,5-6,11-16H2,(H,36,42)(H,37,41)/b27-18-,28-19-
• InChIKey: ZFFGIKFRIWXPJA-XROAYDFBSA-N
• XLogP: 1.46
• TPSA: 115.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 171456895) is (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is O=C(c1ccc(F)cc1)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ncn(CCCN4CCNCC4)c3C3CC3)[nH]c2=O)c1.

What is the InChIKey of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?

The InChIKey is ZFFGIKFRIWXPJA-XROAYDFBSA-N. The full InChI is InChI=1S/C32H33FN6O3/c33-25-9-7-23(8-10-25)30(40)24-4-1-3-21(17-24)18-27-31(41)37-28(32(42)36-27)19-26-29(22-5-6-22)39(20-35-26)14-2-13-38-15-11-34-12-16-38/h1,3-4,7-10,17-20,22,34H,2,5-6,11-16H2,(H,36,42)(H,37,41)/b27-18-,28-19-.

What are the key properties of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?

(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 568.65 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 171456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).