3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile

C32H28ClFN6O4 — CID 146195545

About 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile

3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 146195545) has the molecular formula C32H28ClFN6O4 and a molecular weight of 615.07 g/mol. Its IUPAC name is 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile
• PubChem CID: 146195545
• Molecular Formula: C32H28ClFN6O4
• Molecular Weight: 615.07 g/mol
• Exact Mass: 614.18
• IUPAC Name: 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile
• SMILES: N#Cc1cc(F)c(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(Cl)c1
• InChI: InChI=1S/C32H28ClFN6O4/c33-23-14-21(16-35)15-24(34)29(23)39-12-10-38(11-13-39)18-20-6-4-19(5-7-20)17-36-25-3-1-2-22-28(25)32(44)40(31(22)43)26-8-9-27(41)37-30(26)42/h1-7,14-15,26,36H,8-13,17-18H2,(H,37,41,42)
• InChIKey: NQBMYXWVTLOCSP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 125.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.07
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile?

The IUPAC name of 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile (CID 146195545) is 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile?

The canonical SMILES for 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)c(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile?

The InChIKey is NQBMYXWVTLOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O4/c33-23-14-21(16-35)15-24(34)29(23)39-12-10-38(11-13-39)18-20-6-4-19(5-7-20)17-36-25-3-1-2-22-28(25)32(44)40(31(22)43)26-8-9-27(41)37-30(26)42/h1-7,14-15,26,36H,8-13,17-18H2,(H,37,41,42).

What are the key properties of 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile?

3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile has a molecular weight of 615.07 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 146195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).