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

C21H22FN3O2 — CID 1130382

IUPAC(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1
InChIInChI=1S/C21H22FN3O2/c1-15-5-4-6-16(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyGWKRZXMBZQTOCM-IBGZPJMESA-N
MW367.42 g/mol
LogP2.59
Rot. Bonds3

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

(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 1130382) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID1130382
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1
InChIInChI=1S/C21H22FN3O2/c1-15-5-4-6-16(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyGWKRZXMBZQTOCM-IBGZPJMESA-N
XLogP2.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51859533
(3R)-1-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2243401
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 1291643
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 1130382) is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)c1.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is GWKRZXMBZQTOCM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-15-5-4-6-16(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 367.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1130382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).