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

C22H21F3N4O4 — CID 4646106

IUPAC1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1
InChIInChI=1S/C22H21F3N4O4/c1-14-2-5-16(6-3-14)28-20(30)13-19(21(28)31)27-10-8-26(9-11-27)17-7-4-15(22(23,24)25)12-18(17)29(32)33/h2-7,12,19H,8-11,13H2,1H3
InChIKeyJHYNSZGKUDKUCG-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.38
Rot. Bonds4

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

1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 4646106) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID4646106
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1
InChIInChI=1S/C22H21F3N4O4/c1-14-2-5-16(6-3-14)28-20(30)13-19(21(28)31)27-10-8-26(9-11-27)17-7-4-15(22(23,24)25)12-18(17)29(32)33/h2-7,12,19H,8-11,13H2,1H3
InChIKeyJHYNSZGKUDKUCG-UHFFFAOYSA-N
XLogP3.38
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.38
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-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3747915
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
CID 46689433
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1300263
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 135132741
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4526321

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 4646106) is 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is JHYNSZGKUDKUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-14-2-5-16(6-3-14)28-20(30)13-19(21(28)31)27-10-8-26(9-11-27)17-7-4-15(22(23,24)25)12-18(17)29(32)33/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 462.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).