[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate

C23H25ClF3N3O7 — CID 165399138

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

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate (PubChem CID 165399138) has the molecular formula C23H25ClF3N3O7 and a molecular weight of 547.91 g/mol. Its IUPAC name is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate.

Molecular Properties

• Compound Name: [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate
• PubChem CID: 165399138
• Molecular Formula: C23H25ClF3N3O7
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.13
• IUPAC Name: [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate
• SMILES: C[C@]1(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)NC(=O)N(COC(=O)OC2CCOCC2)C1=O
• InChI: InChI=1S/C23H25ClF3N3O7/c1-22(19(32)30(20(33)28-22)12-36-21(34)37-15-3-6-35-7-4-15)5-2-18(31)29-10-13-8-16(23(25,26)27)17(24)9-14(13)11-29/h8-9,15H,2-7,10-12H2,1H3,(H,28,33)/t22-/m1/s1
• InChIKey: SSZIIQNDTHTKQN-JOCHJYFZSA-N
• XLogP: 3.58
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate (CID 165399138) is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate.

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

The canonical SMILES for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate is C[C@]1(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)NC(=O)N(COC(=O)OC2CCOCC2)C1=O.

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

The InChIKey is SSZIIQNDTHTKQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25ClF3N3O7/c1-22(19(32)30(20(33)28-22)12-36-21(34)37-15-3-6-35-7-4-15)5-2-18(31)29-10-13-8-16(23(25,26)27)17(24)9-14(13)11-29/h8-9,15H,2-7,10-12H2,1H3,(H,28,33)/t22-/m1/s1.

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

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate has a molecular weight of 547.91 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate is sourced from PubChem (CID 165399138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).