5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane

C24H31ClF3N3O5 — CID 165399136

About 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane

5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane (PubChem CID 165399136) has the molecular formula C24H31ClF3N3O5 and a molecular weight of 533.98 g/mol. Its IUPAC name is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane.

Molecular Properties

• Compound Name: 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
• PubChem CID: 165399136
• Molecular Formula: C24H31ClF3N3O5
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.19
• IUPAC Name: 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
• SMILES: C1CC1.COCCOCCN(C)C(=O)/C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)=N\C=O
• InChI: InChI=1S/C21H25ClF3N3O5.C3H6/c1-27(5-6-33-8-7-32-2)20(31)18(26-13-29)3-4-19(30)28-11-14-9-16(21(23,24)25)17(22)10-15(14)12-28;1-2-3-1/h9-10,13H,3-8,11-12H2,1-2H3;1-3H2/b26-18-
• InChIKey: HAUGRGPVHMQTNH-ZVOSEVRTSA-N
• XLogP: 3.87
• TPSA: 88.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane?

The IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane (CID 165399136) is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane.

What is the SMILES notation for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane?

The canonical SMILES for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane is C1CC1.COCCOCCN(C)C(=O)/C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)=N\C=O.

What is the InChIKey of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane?

The InChIKey is HAUGRGPVHMQTNH-ZVOSEVRTSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5.C3H6/c1-27(5-6-33-8-7-32-2)20(31)18(26-13-29)3-4-19(30)28-11-14-9-16(21(23,24)25)17(22)10-15(14)12-28;1-2-3-1/h9-10,13H,3-8,11-12H2,1-2H3;1-3H2/b26-18-;.

What are the key properties of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane?

5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane has a molecular weight of 533.98 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane is sourced from PubChem (CID 165399136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).