[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate

C27H29ClF2N3O8P — CID 130219291

About [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate (PubChem CID 130219291) has the molecular formula C27H29ClF2N3O8P and a molecular weight of 627.97 g/mol. Its IUPAC name is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate.

Molecular Properties

• Compound Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate
• PubChem CID: 130219291
• Molecular Formula: C27H29ClF2N3O8P
• Molecular Weight: 627.97 g/mol
• Exact Mass: 627.13
• IUPAC Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate
• SMILES: CCOP(=O)(OCC)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1=O
• InChI: InChI=1S/C27H29ClF2N3O8P/c1-3-39-42(38,40-4-2)41-16-33-23(34)12-11-22(25(33)36)32-15-18-13-17(5-10-21(18)24(32)35)14-31-26(37)27(29,30)19-6-8-20(28)9-7-19/h5-10,13,22H,3-4,11-12,14-16H2,1-2H3,(H,31,37)
• InChIKey: CIWCDHJRBYYSFV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.97
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate?

The IUPAC name of [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate (CID 130219291) is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate.

What is the SMILES notation for [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate?

The canonical SMILES for [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate is CCOP(=O)(OCC)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1=O.

What is the InChIKey of [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate?

The InChIKey is CIWCDHJRBYYSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O8P/c1-3-39-42(38,40-4-2)41-16-33-23(34)12-11-22(25(33)36)32-15-18-13-17(5-10-21(18)24(32)35)14-31-26(37)27(29,30)19-6-8-20(28)9-7-19/h5-10,13,22H,3-4,11-12,14-16H2,1-2H3,(H,31,37).

What are the key properties of [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate?

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate has a molecular weight of 627.97 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate is sourced from PubChem (CID 130219291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).