1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C22H21F3N4O4 — CID 15998526

IUPAC1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)15-3-1-4-16(13-15)26-9-11-27(12-10-26)18-8-7-17(14-19(18)29(32)33)28-20(30)5-2-6-21(28)31/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyKLKJYYRWSGTROJ-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.98
Rot. Bonds4

About 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 15998526) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID15998526
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)15-3-1-4-16(13-15)26-9-11-27(12-10-26)18-8-7-17(14-19(18)29(32)33)28-20(30)5-2-6-21(28)31/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyKLKJYYRWSGTROJ-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228068
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
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
(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228058
(3aR,7aR)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697379
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 15998526) is 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCCC(=O)N1c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is KLKJYYRWSGTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)15-3-1-4-16(13-15)26-9-11-27(12-10-26)18-8-7-17(14-19(18)29(32)33)28-20(30)5-2-6-21(28)31/h1,3-4,7-8,13-14H,2,5-6,9-12H2.
What are the key properties of 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 462.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 15998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).