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
SMILESO=C1CC(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1
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
MW466.39 g/mol
LogP3.21
Rot. Bonds4

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 466.39 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 Weight466.39 g/mol
Exact Mass466.13
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1
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
XLogP3.21
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 4646106
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
CID 46689433
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1300263
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

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 O=C1CC(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1.
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 466.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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).