[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite

C16H16ClF3N3O6P — CID 165399087

About [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite (PubChem CID 165399087) has the molecular formula C16H16ClF3N3O6P and a molecular weight of 469.74 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite
• PubChem CID: 165399087
• Molecular Formula: C16H16ClF3N3O6P
• Molecular Weight: 469.74 g/mol
• Exact Mass: 469.04
• IUPAC Name: [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite
• SMILES: O=C(CCC1NC(=O)N(COP(O)O)C1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
• InChI: InChI=1S/C16H16ClF3N3O6P/c17-11-4-9-6-22(5-8(9)3-10(11)16(18,19)20)13(24)2-1-12-14(25)23(15(26)21-12)7-29-30(27)28/h3-4,12,27-28H,1-2,5-7H2,(H,21,26)
• InChIKey: DZOOUCOJNOSVGF-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.74
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite?

The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite (CID 165399087) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite.

What is the SMILES notation for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite?

The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite is O=C(CCC1NC(=O)N(COP(O)O)C1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.

What is the InChIKey of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite?

The InChIKey is DZOOUCOJNOSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N3O6P/c17-11-4-9-6-22(5-8(9)3-10(11)16(18,19)20)13(24)2-1-12-14(25)23(15(26)21-12)7-29-30(27)28/h3-4,12,27-28H,1-2,5-7H2,(H,21,26).

What are the key properties of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite?

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite has a molecular weight of 469.74 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 165399087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).