1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione

C21H18F4N4O4 — CID 3747915

IUPAC1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESC1CN(CCN1C2CC(=O)N(C2=O)C3=CC=C(C=C3)F)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C21H18F4N4O4/c22-14-2-4-15(5-3-14)28-19(30)12-18(20(28)31)27-9-7-26(8-10-27)16-6-1-13(21(23,24)25)11-17(16)29(32)33/h1-6,11,18H,7-10,12H2
InChIKeyHZZQNGYFTSDFMS-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione

1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione (PubChem CID 3747915) has the molecular formula C21H18F4N4O4 and a molecular weight of 466.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione
PubChem CID3747915
Molecular FormulaC21H18F4N4O4
Molecular Weight466.40 g/mol
Exact Mass466.13
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESC1CN(CCN1C2CC(=O)N(C2=O)C3=CC=C(C=C3)F)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C21H18F4N4O4/c22-14-2-4-15(5-3-14)28-19(30)12-18(20(28)31)27-9-7-26(8-10-27)16-6-1-13(21(23,24)25)11-17(16)29(32)33/h1-6,11,18H,7-10,12H2
InChIKeyHZZQNGYFTSDFMS-UHFFFAOYSA-N
XLogP3.30
TPSA89.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity760

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione (CID 3747915) is 1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione is C1CN(CCN1C2CC(=O)N(C2=O)C3=CC=C(C=C3)F)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione?
The InChIKey is HZZQNGYFTSDFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4/c22-14-2-4-15(5-3-14)28-19(30)12-18(20(28)31)27-9-7-26(8-10-27)16-6-1-13(21(23,24)25)11-17(16)29(32)33/h1-6,11,18H,7-10,12H2.
What are the key properties of 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione?
1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione has a molecular weight of 466.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Fluorophenyl)-3-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione is sourced from PubChem (CID 3747915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).