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

C24H28ClF3N4O5 — CID 165399102

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

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 165399102) has the molecular formula C24H28ClF3N4O5 and a molecular weight of 544.96 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 2-amino-3-methylbutanoate.

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 2-amino-3-methylbutanoate
• PubChem CID: 165399102
• Molecular Formula: C24H28ClF3N4O5
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.17
• IUPAC Name: [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
• InChI: InChI=1S/C24H28ClF3N4O5/c1-12(2)19(29)20(34)37-11-32-21(35)23(15-3-4-15,30-22(32)36)6-5-18(33)31-9-13-7-16(24(26,27)28)17(25)8-14(13)10-31/h7-8,12,15,19H,3-6,9-11,29H2,1-2H3,(H,30,36)
• InChIKey: ZBKYSMDBBWUHHS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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 2-amino-3-methylbutanoate?

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 2-amino-3-methylbutanoate (CID 165399102) is [4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate.

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 2-amino-3-methylbutanoate?

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 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.

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 2-amino-3-methylbutanoate?

The InChIKey is ZBKYSMDBBWUHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O5/c1-12(2)19(29)20(34)37-11-32-21(35)23(15-3-4-15,30-22(32)36)6-5-18(33)31-9-13-7-16(24(26,27)28)17(25)8-14(13)10-31/h7-8,12,15,19H,3-6,9-11,29H2,1-2H3,(H,30,36).

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 2-amino-3-methylbutanoate?

[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 544.96 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 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]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 165399102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).