5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione

C22H25ClF3N3O5 — CID 165399133

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione (PubChem CID 165399133) has the molecular formula C22H25ClF3N3O5 and a molecular weight of 503.91 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione
• PubChem CID: 165399133
• Molecular Formula: C22H25ClF3N3O5
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.14
• IUPAC Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione
• SMILES: COCCOCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O
• InChI: InChI=1S/C22H25ClF3N3O5/c1-33-6-7-34-12-29-19(31)21(15-2-3-15,27-20(29)32)5-4-18(30)28-10-13-8-16(22(24,25)26)17(23)9-14(13)11-28/h8-9,15H,2-7,10-12H2,1H3,(H,27,32)
• InChIKey: GXANUZQQDMSTQY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione (CID 165399133) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione is COCCOCN1C(=O)NC(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)C1=O.

What is the InChIKey of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione?

The InChIKey is GXANUZQQDMSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O5/c1-33-6-7-34-12-29-19(31)21(15-2-3-15,27-20(29)32)5-4-18(30)28-10-13-8-16(22(24,25)26)17(23)9-14(13)11-28/h8-9,15H,2-7,10-12H2,1H3,(H,27,32).

What are the key properties of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione?

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione has a molecular weight of 503.91 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 165399133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).