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

C19H20ClF3N3O7P — CID 175786659

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

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate (PubChem CID 175786659) has the molecular formula C19H20ClF3N3O7P and a molecular weight of 525.80 g/mol. Its IUPAC name is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 175786659
• Molecular Formula: C19H20ClF3N3O7P
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.07
• IUPAC Name: [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate
• SMILES: O=C(CCC1(C2CC2)NC(=O)N(COP(=O)(O)O)C1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
• InChI: InChI=1S/C19H20ClF3N3O7P/c20-14-6-11-8-25(7-10(11)5-13(14)19(21,22)23)15(27)3-4-18(12-1-2-12)16(28)26(17(29)24-18)9-33-34(30,31)32/h5-6,12H,1-4,7-9H2,(H,24,29)(H2,30,31,32)
• InChIKey: LEBOLMAHMQLVOU-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate (CID 175786659) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate is O=C(CCC1(C2CC2)NC(=O)N(COP(=O)(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]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate?

The InChIKey is LEBOLMAHMQLVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N3O7P/c20-14-6-11-8-25(7-10(11)5-13(14)19(21,22)23)15(27)3-4-18(12-1-2-12)16(28)26(17(29)24-18)9-33-34(30,31)32/h5-6,12H,1-4,7-9H2,(H,24,29)(H2,30,31,32).

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

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 525.80 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 175786659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).