(3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

C28H35FN4O3 — CID 42277059

About (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

(3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 42277059) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• PubChem CID: 42277059
• Molecular Formula: C28H35FN4O3
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.27
• IUPAC Name: (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• SMILES: Cc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(CCN(C)C)C3=O)CC2)c(C)c1
• InChI: InChI=1S/C28H35FN4O3/c1-20-9-10-24(21(2)17-20)31-12-14-32(15-13-31)25(34)18-28(22-7-5-6-8-23(22)29)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3/t28-/m0/s1
• InChIKey: YQJGAXWSVYBYTQ-NDEPHWFRSA-N
• XLogP: 2.74
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione (CID 42277059) is (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione is Cc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(CCN(C)C)C3=O)CC2)c(C)c1.

What is the InChIKey of (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione?

The InChIKey is YQJGAXWSVYBYTQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-20-9-10-24(21(2)17-20)31-12-14-32(15-13-31)25(34)18-28(22-7-5-6-8-23(22)29)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3/t28-/m0/s1.

What are the key properties of (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione?

(3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 494.61 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42277059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).