5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C19H19ClF3N3O4 — CID 175582491

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 175582491) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
• PubChem CID: 175582491
• Molecular Formula: C19H19ClF3N3O4
• Molecular Weight: 445.83 g/mol
• Exact Mass: 445.10
• IUPAC Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(CC(CO)C(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1
• InChI: InChI=1S/C19H19ClF3N3O4/c20-14-4-10-7-26(6-9(10)3-13(14)19(21,22)23)15(28)11(8-27)5-18(12-1-2-12)16(29)24-17(30)25-18/h3-4,11-12,27H,1-2,5-8H2,(H2,24,25,29,30)
• InChIKey: SFQHPECSYRCUKU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.83
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?

The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 175582491) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

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

The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is O=C1NC(=O)C(CC(CO)C(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)(C2CC2)N1.

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

The InChIKey is SFQHPECSYRCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c20-14-4-10-7-26(6-9(10)3-13(14)19(21,22)23)15(28)11(8-27)5-18(12-1-2-12)16(29)24-17(30)25-18/h3-4,11-12,27H,1-2,5-8H2,(H2,24,25,29,30).

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

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 445.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 175582491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).