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

C20H19FN4O4 — CID 5204139

IUPAC1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c21-14-1-3-15(4-2-14)22-9-11-23(12-10-22)17-6-5-16(13-18(17)25(28)29)24-19(26)7-8-20(24)27/h1-6,13H,7-12H2
InChIKeyYJRHDKQLJSYFQV-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.71
Rot. Bonds4

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

1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione (PubChem CID 5204139) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
PubChem CID5204139
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c21-14-1-3-15(4-2-14)22-9-11-23(12-10-22)17-6-5-16(13-18(17)25(28)29)24-19(26)7-8-20(24)27/h1-6,13H,7-12H2
InChIKeyYJRHDKQLJSYFQV-UHFFFAOYSA-N
XLogP2.71
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 15998526
1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 4054063
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3747915
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
(3aS,7aS)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365141
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione (CID 5204139) is 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The InChIKey is YJRHDKQLJSYFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-14-1-3-15(4-2-14)22-9-11-23(12-10-22)17-6-5-16(13-18(17)25(28)29)24-19(26)7-8-20(24)27/h1-6,13H,7-12H2.
What are the key properties of 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione has a molecular weight of 398.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5204139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).