[3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

C23H23ClF2N3O7P — CID 138648227

About [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

[3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (PubChem CID 138648227) has the molecular formula C23H23ClF2N3O7P and a molecular weight of 557.87 g/mol. Its IUPAC name is [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 138648227
• Molecular Formula: C23H23ClF2N3O7P
• Molecular Weight: 557.87 g/mol
• Exact Mass: 557.09
• IUPAC Name: [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• SMILES: O=C1CCC(N2Cc3ccc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)cc3C2)C(=O)N1COP(=O)(O)O
• InChI: InChI=1S/C23H23ClF2N3O7P/c24-18-5-3-17(4-6-18)23(25,26)22(32)27-10-14-1-2-15-11-28(12-16(15)9-14)19-7-8-20(30)29(21(19)31)13-36-37(33,34)35/h1-6,9,19H,7-8,10-13H2,(H,27,32)(H2,33,34,35)
• InChIKey: JXVRENQIJCMLMZ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.87
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (CID 138648227) is [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is O=C1CCC(N2Cc3ccc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)cc3C2)C(=O)N1COP(=O)(O)O.

What is the InChIKey of [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The InChIKey is JXVRENQIJCMLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N3O7P/c24-18-5-3-17(4-6-18)23(25,26)22(32)27-10-14-1-2-15-11-28(12-16(15)9-14)19-7-8-20(30)29(21(19)31)13-36-37(33,34)35/h1-6,9,19H,7-8,10-13H2,(H,27,32)(H2,33,34,35).

What are the key properties of [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

[3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 557.87 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138648227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).