3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one

C15H16F3N3O4 — CID 46689433

IUPAC3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)10-1-2-11(13(9-10)21(23)24)19-4-6-20(7-5-19)12-3-8-25-14(12)22/h1-2,9,12H,3-8H2
InChIKeyQOPSMZSBMVNZTL-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.05
Rot. Bonds3

About 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one

3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one (PubChem CID 46689433) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
PubChem CID46689433
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16F3N3O4/c16-15(17,18)10-1-2-11(13(9-10)21(23)24)19-4-6-20(7-5-19)12-3-8-25-14(12)22/h1-2,9,12H,3-8H2
InChIKeyQOPSMZSBMVNZTL-UHFFFAOYSA-N
XLogP2.05
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.05
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'}

Analyze 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3747915
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 4646106
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
CID 36730267
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]oxolan-2-one
CID 91811552
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The IUPAC name of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one (CID 46689433) is 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one.
What is the SMILES notation for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The canonical SMILES for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one is O=C1OCCC1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The InChIKey is QOPSMZSBMVNZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c16-15(17,18)10-1-2-11(13(9-10)21(23)24)19-4-6-20(7-5-19)12-3-8-25-14(12)22/h1-2,9,12H,3-8H2.
What are the key properties of 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one has a molecular weight of 359.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 46689433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).