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

C25H29ClF3N5O5 — CID 165399143

About [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 165399143) has the molecular formula C25H29ClF3N5O5 and a molecular weight of 571.98 g/mol. Its IUPAC name is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 165399143
• Molecular Formula: C25H29ClF3N5O5
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.18
• IUPAC Name: [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)OCN2C(=O)N[C@](CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)(C3CC3)C2=O)CC1
• InChI: InChI=1S/C25H29ClF3N5O5/c1-31-6-8-32(9-7-31)23(38)39-14-34-21(36)24(17-2-3-17,30-22(34)37)5-4-20(35)33-12-15-10-18(25(27,28)29)19(26)11-16(15)13-33/h10-11,17H,2-9,12-14H2,1H3,(H,30,37)/t24-/m1/s1
• InChIKey: RSURYGIZTYIBPU-XMMPIXPASA-N
• XLogP: 3.02
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	3.02
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-cyclopropyl-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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate (CID 165399143) is [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCN2C(=O)N[C@](CCC(=O)N3Cc4cc(Cl)c(C(F)(F)F)cc4C3)(C3CC3)C2=O)CC1.

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

The InChIKey is RSURYGIZTYIBPU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29ClF3N5O5/c1-31-6-8-32(9-7-31)23(38)39-14-34-21(36)24(17-2-3-17,30-22(34)37)5-4-20(35)33-12-15-10-18(25(27,28)29)19(26)11-16(15)13-33/h10-11,17H,2-9,12-14H2,1H3,(H,30,37)/t24-/m1/s1.

What are the key properties of [(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate has a molecular weight of 571.98 g/mol, XLogP of 3.02, 6 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-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165399143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).