(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-methyl-N-(2-oxoethyl)acetamide

C28H31F2N3O4 — CID 87705324

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-methyl-N-(2-oxoethyl)acetamide

(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-methyl-N-(2-oxoethyl)acetamide (PubChem CID 87705324) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 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-methyl-N-(2-oxoethyl)acetamide.

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-methyl-N-(2-oxoethyl)acetamide
• PubChem CID: 87705324
• Molecular Formula: C28H31F2N3O4
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.23
• 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-methyl-N-(2-oxoethyl)acetamide
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CC=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H31F2N3O4/c1-16(2)12-23-26(35)31-24(19-13-17-6-4-5-7-18(17)14-19)27(36)33(23)25(28(37)32(3)10-11-34)21-9-8-20(29)15-22(21)30/h4-9,11,15-16,19,23-25H,10,12-14H2,1-3H3,(H,31,35)/t23-,24-,25-/m1/s1
• InChIKey: SBTYRSYHVGMCKX-UBFVSLLYSA-N
• XLogP: 2.82
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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-methyl-N-(2-oxoethyl)acetamide?

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-methyl-N-(2-oxoethyl)acetamide (CID 87705324) 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-methyl-N-(2-oxoethyl)acetamide.

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-methyl-N-(2-oxoethyl)acetamide?

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-methyl-N-(2-oxoethyl)acetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CC=O)c1ccc(F)cc1F.

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-methyl-N-(2-oxoethyl)acetamide?

The InChIKey is SBTYRSYHVGMCKX-UBFVSLLYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-16(2)12-23-26(35)31-24(19-13-17-6-4-5-7-18(17)14-19)27(36)33(23)25(28(37)32(3)10-11-34)21-9-8-20(29)15-22(21)30/h4-9,11,15-16,19,23-25H,10,12-14H2,1-3H3,(H,31,35)/t23-,24-,25-/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-methyl-N-(2-oxoethyl)acetamide?

(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-methyl-N-(2-oxoethyl)acetamide has a molecular weight of 511.57 g/mol, XLogP of 2.82, 8 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-methyl-N-(2-oxoethyl)acetamide is sourced from PubChem (CID 87705324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).