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

C27H33FN4O3 — CID 29084538

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

(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 29084538) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 29084538
• Molecular Formula: C27H33FN4O3
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.25
• IUPAC Name: (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)(c2ccccc2F)C1=O
• InChI: InChI=1S/C27H33FN4O3/c1-29(2)13-16-32-25(34)18-27(26(32)35,21-11-7-8-12-22(21)28)17-24(33)31-15-14-30(3)23(19-31)20-9-5-4-6-10-20/h4-12,23H,13-19H2,1-3H3/t23-,27+/m1/s1
• InChIKey: ASDWXBVIYATZOE-KCWPFWIISA-N
• XLogP: 2.29
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	2.29
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-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 29084538) is (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)(c2ccccc2F)C1=O.

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

The InChIKey is ASDWXBVIYATZOE-KCWPFWIISA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-29(2)13-16-32-25(34)18-27(26(32)35,21-11-7-8-12-22(21)28)17-24(33)31-15-14-30(3)23(19-31)20-9-5-4-6-10-20/h4-12,23H,13-19H2,1-3H3/t23-,27+/m1/s1.

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

(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 480.58 g/mol, XLogP of 2.29, 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-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 29084538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).