(2R)-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-methoxyethyl)-N-methylacetamide

C29H35F2N3O4 — CID 68846852

About (2R)-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-methoxyethyl)-N-methylacetamide

(2R)-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-methoxyethyl)-N-methylacetamide (PubChem CID 68846852) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is (2R)-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-methoxyethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (2R)-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-methoxyethyl)-N-methylacetamide
• PubChem CID: 68846852
• Molecular Formula: C29H35F2N3O4
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.26
• IUPAC Name: (2R)-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-methoxyethyl)-N-methylacetamide
• SMILES: COCCN(C)C(=O)[C@@H](c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
• InChI: InChI=1S/C29H35F2N3O4/c1-17(2)13-24-27(35)32-25(20-14-18-7-5-6-8-19(18)15-20)28(36)34(24)26(29(37)33(3)11-12-38-4)22-10-9-21(30)16-23(22)31/h5-10,16-17,20,24-26H,11-15H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1
• InChIKey: VZAWJVDXVMLEHQ-TWJOJJKGSA-N
• XLogP: 3.27
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-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-methoxyethyl)-N-methylacetamide?

The IUPAC name of (2R)-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-methoxyethyl)-N-methylacetamide (CID 68846852) is (2R)-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-methoxyethyl)-N-methylacetamide.

What is the SMILES notation for (2R)-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-methoxyethyl)-N-methylacetamide?

The canonical SMILES for (2R)-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-methoxyethyl)-N-methylacetamide is COCCN(C)C(=O)[C@@H](c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C.

What is the InChIKey of (2R)-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-methoxyethyl)-N-methylacetamide?

The InChIKey is VZAWJVDXVMLEHQ-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-17(2)13-24-27(35)32-25(20-14-18-7-5-6-8-19(18)15-20)28(36)34(24)26(29(37)33(3)11-12-38-4)22-10-9-21(30)16-23(22)31/h5-10,16-17,20,24-26H,11-15H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1.

What are the key properties of (2R)-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-methoxyethyl)-N-methylacetamide?

(2R)-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-methoxyethyl)-N-methylacetamide has a molecular weight of 527.61 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-methoxyethyl)-N-methylacetamide is sourced from PubChem (CID 68846852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).