4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C38H41F3N8O4 — CID 168992493

About 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992493) has the molecular formula C38H41F3N8O4 and a molecular weight of 730.79 g/mol. Its IUPAC name is 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 168992493
• Molecular Formula: C38H41F3N8O4
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.32
• IUPAC Name: 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(N2CCC(c3ncc(OCCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H41F3N8O4/c39-38(40,41)32-20-29(4-3-26(32)21-42)47-12-9-25(10-13-47)35-43-22-30(23-44-35)53-18-2-1-11-46-14-16-48(17-15-46)28-5-6-31-27(19-28)24-49(37(31)52)33-7-8-34(50)45-36(33)51/h3-6,19-20,22-23,25,33H,1-2,7-18,24H2,(H,45,50,51)
• InChIKey: MZEHSVCTRCKUPV-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 135.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992493) is 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ncc(OCCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MZEHSVCTRCKUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N8O4/c39-38(40,41)32-20-29(4-3-26(32)21-42)47-12-9-25(10-13-47)35-43-22-30(23-44-35)53-18-2-1-11-46-14-16-48(17-15-46)28-5-6-31-27(19-28)24-49(37(31)52)33-7-8-34(50)45-36(33)51/h3-6,19-20,22-23,25,33H,1-2,7-18,24H2,(H,45,50,51).

What are the key properties of 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 730.79 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]pyrimidin-2-yl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).