2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide

C29H35F2N3O5 — CID 142980220

About 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide

2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 142980220) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide
• PubChem CID: 142980220
• Molecular Formula: C29H35F2N3O5
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide
• SMILES: COC(CNC(=O)C(c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C)OC
• InChI: InChI=1S/C29H35F2N3O5/c1-16(2)11-23-27(35)33-25(19-12-17-7-5-6-8-18(17)13-19)29(37)34(23)26(21-10-9-20(30)14-22(21)31)28(36)32-15-24(38-3)39-4/h5-10,14,16,19,23-26H,11-13,15H2,1-4H3,(H,32,36)(H,33,35)/t23-,25-,26?/m1/s1
• InChIKey: MWQSNMSCUPHKJX-VVTDDVKJSA-N
• XLogP: 2.90
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide?

The IUPAC name of 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide (CID 142980220) is 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide.

What is the SMILES notation for 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide?

The canonical SMILES for 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)C(c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C)OC.

What is the InChIKey of 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide?

The InChIKey is MWQSNMSCUPHKJX-VVTDDVKJSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-16(2)11-23-27(35)33-25(19-12-17-7-5-6-8-18(17)13-19)29(37)34(23)26(21-10-9-20(30)14-22(21)31)28(36)32-15-24(38-3)39-4/h5-10,14,16,19,23-26H,11-13,15H2,1-4H3,(H,32,36)(H,33,35)/t23-,25-,26?/m1/s1.

What are the key properties of 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide?

2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 543.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 142980220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).