(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C29H33F2N3O3 — CID 57439061

About (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 57439061) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
• PubChem CID: 57439061
• Molecular Formula: C29H33F2N3O3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCCC1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H33F2N3O3/c1-17(2)13-24-27(35)32-25(20-14-18-7-3-4-8-19(18)15-20)28(36)34(24)26(29(37)33-11-5-6-12-33)22-10-9-21(30)16-23(22)31/h3-4,7-10,16-17,20,24-26H,5-6,11-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1
• InChIKey: WWIVYFJWDTZCIA-TWJOJJKGSA-N
• XLogP: 3.79
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 57439061) is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The canonical SMILES for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCCC1)c1ccc(F)cc1F.

What is the InChIKey of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

The InChIKey is WWIVYFJWDTZCIA-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-17(2)13-24-27(35)32-25(20-14-18-7-3-4-8-19(18)15-20)28(36)34(24)26(29(37)33-11-5-6-12-33)22-10-9-21(30)16-23(22)31/h3-4,7-10,16-17,20,24-26H,5-6,11-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1.

What are the key properties of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?

(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 509.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 57439061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).