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

C27H27ClF2N3O8P — CID 130219352

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

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl cyclopropyl methyl phosphate (PubChem CID 130219352) has the molecular formula C27H27ClF2N3O8P and a molecular weight of 625.95 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 cyclopropyl methyl 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 cyclopropyl methyl phosphate
• PubChem CID: 130219352
• Molecular Formula: C27H27ClF2N3O8P
• Molecular Weight: 625.95 g/mol
• Exact Mass: 625.12
• IUPAC Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl cyclopropyl methyl phosphate
• SMILES: COP(=O)(OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1=O)OC1CC1
• InChI: InChI=1S/C27H27ClF2N3O8P/c1-39-42(38,41-20-7-8-20)40-15-33-23(34)11-10-22(25(33)36)32-14-17-12-16(2-9-21(17)24(32)35)13-31-26(37)27(29,30)18-3-5-19(28)6-4-18/h2-6,9,12,20,22H,7-8,10-11,13-15H2,1H3,(H,31,37)
• InChIKey: HKKOVRFXOCOJKK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.95
LogP ≤ 5	4.13
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 cyclopropyl methyl 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 cyclopropyl methyl phosphate (CID 130219352) is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl cyclopropyl methyl 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 cyclopropyl methyl 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 cyclopropyl methyl phosphate is COP(=O)(OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1=O)OC1CC1.

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 cyclopropyl methyl phosphate?

The InChIKey is HKKOVRFXOCOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N3O8P/c1-39-42(38,41-20-7-8-20)40-15-33-23(34)11-10-22(25(33)36)32-14-17-12-16(2-9-21(17)24(32)35)13-31-26(37)27(29,30)18-3-5-19(28)6-4-18/h2-6,9,12,20,22H,7-8,10-11,13-15H2,1H3,(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 cyclopropyl methyl phosphate?

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl cyclopropyl methyl phosphate has a molecular weight of 625.95 g/mol, XLogP of 4.13, 11 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 cyclopropyl methyl phosphate is sourced from PubChem (CID 130219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).