[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate

C23H27ClF3N5O5 — CID 165399097

About [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 165399097) has the molecular formula C23H27ClF3N5O5 and a molecular weight of 545.95 g/mol. Its IUPAC name is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 165399097
• Molecular Formula: C23H27ClF3N5O5
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.17
• IUPAC Name: [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)OCN2C(=O)N[C@](C)(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)C2=O)CC1
• InChI: InChI=1S/C23H27ClF3N5O5/c1-22(19(34)32(20(35)28-22)13-37-21(36)30-7-5-29(2)6-8-30)4-3-18(33)31-11-14-9-16(23(25,26)27)17(24)10-15(14)12-31/h9-10H,3-8,11-13H2,1-2H3,(H,28,35)/t22-/m1/s1
• InChIKey: GSJVBSABAKYRHL-JOCHJYFZSA-N
• XLogP: 2.63
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (CID 165399097) is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCN2C(=O)N[C@](C)(CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)C2=O)CC1.

What is the InChIKey of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?

The InChIKey is GSJVBSABAKYRHL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27ClF3N5O5/c1-22(19(34)32(20(35)28-22)13-37-21(36)30-7-5-29(2)6-8-30)4-3-18(33)31-11-14-9-16(23(25,26)27)17(24)10-15(14)12-31/h9-10H,3-8,11-13H2,1-2H3,(H,28,35)/t22-/m1/s1.

What are the key properties of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate?

[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate has a molecular weight of 545.95 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165399097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).