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

C25H27ClF2N3O8P — CID 130220276

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

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate (PubChem CID 130220276) has the molecular formula C25H27ClF2N3O8P and a molecular weight of 601.93 g/mol. Its IUPAC name is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate.

Molecular Properties

• Compound Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate
• PubChem CID: 130220276
• Molecular Formula: C25H27ClF2N3O8P
• Molecular Weight: 601.93 g/mol
• Exact Mass: 601.12
• IUPAC Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate
• SMILES: COP(=O)(OC)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1O
• InChI: InChI=1S/C25H27ClF2N3O8P/c1-37-40(36,38-2)39-14-31-21(32)10-9-20(23(31)34)30-13-16-11-15(3-8-19(16)22(30)33)12-29-24(35)25(27,28)17-4-6-18(26)7-5-17/h3-8,11,20,23,34H,9-10,12-14H2,1-2H3,(H,29,35)
• InChIKey: SIPRTRVXPQFGSN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.93
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate?

The IUPAC name of [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate (CID 130220276) is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate.

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

The canonical SMILES for [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate is COP(=O)(OC)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1O.

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

The InChIKey is SIPRTRVXPQFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N3O8P/c1-37-40(36,38-2)39-14-31-21(32)10-9-20(23(31)34)30-13-16-11-15(3-8-19(16)22(30)33)12-29-24(35)25(27,28)17-4-6-18(26)7-5-17/h3-8,11,20,23,34H,9-10,12-14H2,1-2H3,(H,29,35).

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

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate has a molecular weight of 601.93 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 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-hydroxy-6-oxopiperidin-1-yl]methyl dimethyl phosphate is sourced from PubChem (CID 130220276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).