5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane

C23H28ClF3N3O5+ — CID 165399084

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane (PubChem CID 165399084) has the molecular formula C23H28ClF3N3O5+ and a molecular weight of 518.94 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
• PubChem CID: 165399084
• Molecular Formula: C23H28ClF3N3O5+
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.17
• IUPAC Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
• SMILES: C1CC1.COCCOCN1C(=O)C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)=[N+](C)C1=O
• InChI: InChI=1S/C20H22ClF3N3O5.C3H6/c1-25-16(18(29)27(19(25)30)11-32-6-5-31-2)3-4-17(28)26-9-12-7-14(20(22,23)24)15(21)8-13(12)10-26;1-2-3-1/h7-8H,3-6,9-11H2,1-2H3;1-3H2/q+1
• InChIKey: AHISVVXYNVFPLR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 79.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane?

The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane (CID 165399084) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane.

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

The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane is C1CC1.COCCOCN1C(=O)C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)=[N+](C)C1=O.

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

The InChIKey is AHISVVXYNVFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N3O5.C3H6/c1-25-16(18(29)27(19(25)30)11-32-6-5-31-2)3-4-17(28)26-9-12-7-14(20(22,23)24)15(21)8-13(12)10-26;1-2-3-1/h7-8H,3-6,9-11H2,1-2H3;1-3H2/q+1;.

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

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane has a molecular weight of 518.94 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 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]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane is sourced from PubChem (CID 165399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).