2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

C32H28ClF2N5O4 — CID 163196312

About 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 163196312) has the molecular formula C32H28ClF2N5O4 and a molecular weight of 620.06 g/mol. Its IUPAC name is 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 163196312
• Molecular Formula: C32H28ClF2N5O4
• Molecular Weight: 620.06 g/mol
• Exact Mass: 619.18
• IUPAC Name: 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1Cl
• InChI: InChI=1S/C32H28ClF2N5O4/c33-29-20(15-36)6-7-25(30(29)35)39-12-10-38(11-13-39)16-19-4-5-21(24(34)14-19)18-44-27-3-1-2-22-23(27)17-40(32(22)43)26-8-9-28(41)37-31(26)42/h1-7,14,26H,8-13,16-18H2,(H,37,41,42)/t26-/m0/s1
• InChIKey: PVJLGFCYPTZLAE-SANMLTNESA-N
• XLogP: 4.15
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.06
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 163196312) is 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1Cl.

What is the InChIKey of 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

The InChIKey is PVJLGFCYPTZLAE-SANMLTNESA-N. The full InChI is InChI=1S/C32H28ClF2N5O4/c33-29-20(15-36)6-7-25(30(29)35)39-12-10-38(11-13-39)16-19-4-5-21(24(34)14-19)18-44-27-3-1-2-22-23(27)17-40(32(22)43)26-8-9-28(41)37-31(26)42/h1-7,14,26H,8-13,16-18H2,(H,37,41,42)/t26-/m0/s1.

What are the key properties of 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile?

2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 620.06 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 163196312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).