(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione

C21H22FN3O2S — CID 51575256

IUPAC(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione
SMILESCSc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C21H22FN3O2S/c1-28-19-5-3-2-4-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,18H,10-14H2,1H3/t18-/m1/s1
InChIKeyWVTOBITWAGNNQR-GOSISDBHSA-N
MW399.49 g/mol
LogP3.00
Rot. Bonds4

About (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione (PubChem CID 51575256) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione
PubChem CID51575256
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione
SMILESCSc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C21H22FN3O2S/c1-28-19-5-3-2-4-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,18H,10-14H2,1H3/t18-/m1/s1
InChIKeyWVTOBITWAGNNQR-GOSISDBHSA-N
XLogP3.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 1109081
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
(3S)-1-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1087567
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 7195453
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 2991993
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923586
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
1-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2988908

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione (CID 51575256) is (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione is CSc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione?
The InChIKey is WVTOBITWAGNNQR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-28-19-5-3-2-4-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,18H,10-14H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione has a molecular weight of 399.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methylsulfanylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51575256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).