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

C25H25ClF2N3O7P — CID 145349881

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

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite (PubChem CID 145349881) has the molecular formula C25H25ClF2N3O7P and a molecular weight of 583.91 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 ethyl hydrogen phosphite.

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 ethyl hydrogen phosphite
• PubChem CID: 145349881
• Molecular Formula: C25H25ClF2N3O7P
• Molecular Weight: 583.91 g/mol
• Exact Mass: 583.11
• IUPAC Name: [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite
• SMILES: CCOP(O)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1=O
• InChI: InChI=1S/C25H25ClF2N3O7P/c1-2-37-39(36)38-14-31-21(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/h3-8,11,20,36H,2,9-10,12-14H2,1H3,(H,29,35)
• InChIKey: KVLAPFDFCRENDN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl hydrogen phosphite?

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 ethyl hydrogen phosphite (CID 145349881) is [3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite.

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 ethyl hydrogen phosphite?

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 ethyl hydrogen phosphite is CCOP(O)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 ethyl hydrogen phosphite?

The InChIKey is KVLAPFDFCRENDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N3O7P/c1-2-37-39(36)38-14-31-21(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/h3-8,11,20,36H,2,9-10,12-14H2,1H3,(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]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite?

[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite has a molecular weight of 583.91 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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 ethyl hydrogen phosphite is sourced from PubChem (CID 145349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).