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

C33H31F2N5O4 — CID 177335431

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

4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 177335431) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 177335431
• Molecular Formula: C33H31F2N5O4
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.23
• IUPAC Name: 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCC([C@@H](N)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C33H31F2N5O4/c34-25-15-21(31(37)20-10-12-39(13-11-20)27-7-4-19(16-36)14-26(27)35)5-6-22(25)18-44-29-3-1-2-23-24(29)17-40(33(23)43)28-8-9-30(41)38-32(28)42/h1-7,14-15,20,28,31H,8-13,17-18,37H2,(H,38,41,42)/t28-,31+/m0/s1
• InChIKey: FZWZAXZXEILDLZ-QCENPCRXSA-N
• XLogP: 4.09
• TPSA: 128.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile (CID 177335431) is 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC([C@@H](N)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1.

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

The InChIKey is FZWZAXZXEILDLZ-QCENPCRXSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c34-25-15-21(31(37)20-10-12-39(13-11-20)27-7-4-19(16-36)14-26(27)35)5-6-22(25)18-44-29-3-1-2-23-24(29)17-40(33(23)43)28-8-9-30(41)38-32(28)42/h1-7,14-15,20,28,31H,8-13,17-18,37H2,(H,38,41,42)/t28-,31+/m0/s1.

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

4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 599.64 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(R)-amino-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 177335431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).