5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione

C22H25ClF3N4O4+ — CID 165399148

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione (PubChem CID 165399148) has the molecular formula C22H25ClF3N4O4+ and a molecular weight of 501.91 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
• PubChem CID: 165399148
• Molecular Formula: C22H25ClF3N4O4+
• Molecular Weight: 501.91 g/mol
• Exact Mass: 501.15
• IUPAC Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
• SMILES: C[N+]1=C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C(=O)N(CCN2CCOCC2)C1=O
• InChI: InChI=1S/C22H25ClF3N4O4/c1-27-18(20(32)30(21(27)33)5-4-28-6-8-34-9-7-28)2-3-19(31)29-12-14-10-16(22(24,25)26)17(23)11-15(14)13-29/h10-11H,2-9,12-13H2,1H3/q+1
• InChIKey: TXVQRLHGGWHIQP-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 73.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione?

The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione (CID 165399148) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione.

What is the SMILES notation for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione?

The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione is C[N+]1=C(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C(=O)N(CCN2CCOCC2)C1=O.

What is the InChIKey of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione?

The InChIKey is TXVQRLHGGWHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N4O4/c1-27-18(20(32)30(21(27)33)5-4-28-6-8-34-9-7-28)2-3-19(31)29-12-14-10-16(22(24,25)26)17(23)11-15(14)13-29/h10-11H,2-9,12-13H2,1H3/q+1.

What are the key properties of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione?

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione has a molecular weight of 501.91 g/mol, XLogP of 2.36, 6 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]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione is sourced from PubChem (CID 165399148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).