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

C32H30FN5O3 — CID 170565531

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

(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 170565531) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
• PubChem CID: 170565531
• Molecular Formula: C32H30FN5O3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.23
• IUPAC Name: (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
• SMILES: CC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCn1cccc1
• InChI: InChI=1S/C32H30FN5O3/c1-21(2)29-26(34-20-38(29)16-6-15-37-13-3-4-14-37)19-28-32(41)35-27(31(40)36-28)18-22-7-5-8-24(17-22)30(39)23-9-11-25(33)12-10-23/h3-5,7-14,17-21H,6,15-16H2,1-2H3,(H,35,41)(H,36,40)/b27-18-,28-19-
• InChIKey: KIHLSKYYSAEOFS-XROAYDFBSA-N
• XLogP: 3.30
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione (CID 170565531) is (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione.

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

The canonical SMILES for (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione is CC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCn1cccc1.

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

The InChIKey is KIHLSKYYSAEOFS-XROAYDFBSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-21(2)29-26(34-20-38(29)16-6-15-37-13-3-4-14-37)19-28-32(41)35-27(31(40)36-28)18-22-7-5-8-24(17-22)30(39)23-9-11-25(33)12-10-23/h3-5,7-14,17-21H,6,15-16H2,1-2H3,(H,35,41)(H,36,40)/b27-18-,28-19-.

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

(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 551.62 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 170565531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).