1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate

C23H23ClF3N3O7 — CID 165399081

About 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate

1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate (PubChem CID 165399081) has the molecular formula C23H23ClF3N3O7 and a molecular weight of 545.90 g/mol. Its IUPAC name is 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate
• PubChem CID: 165399081
• Molecular Formula: C23H23ClF3N3O7
• Molecular Weight: 545.90 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate
• SMILES: O=C(CCC1(C2CC2)NC(=O)N(C(=O)OC2COCOC2)C1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
• InChI: InChI=1S/C23H23ClF3N3O7/c24-17-6-13-8-29(7-12(13)5-16(17)23(25,26)27)18(31)3-4-22(14-1-2-14)19(32)30(20(33)28-22)21(34)37-15-9-35-11-36-10-15/h5-6,14-15H,1-4,7-11H2,(H,28,33)
• InChIKey: WJPLGJBCJZQVMF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate (CID 165399081) is 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate.

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

The canonical SMILES for 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate is O=C(CCC1(C2CC2)NC(=O)N(C(=O)OC2COCOC2)C1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.

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

The InChIKey is WJPLGJBCJZQVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O7/c24-17-6-13-8-29(7-12(13)5-16(17)23(25,26)27)18(31)3-4-22(14-1-2-14)19(32)30(20(33)28-22)21(34)37-15-9-35-11-36-10-15/h5-6,14-15H,1-4,7-11H2,(H,28,33).

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

1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate has a molecular weight of 545.90 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxan-5-yl 4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 165399081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).