2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C15H20ClF3N4O4 — CID 120811752

IUPAC2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(COc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)13(21-7-5-19-6-8-21)9-20-14(23)10-26-12-4-2-1-3-11(12)22(24)25;/h1-4,13,19H,5-10H2,(H,20,23);1H
InChIKeyFHWXDHBZXIAWLG-UHFFFAOYSA-N
MW412.80 g/mol
LogP1.35
Rot. Bonds7

About 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120811752) has the molecular formula C15H20ClF3N4O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120811752
Molecular FormulaC15H20ClF3N4O4
Molecular Weight412.80 g/mol
Exact Mass412.11
IUPAC Name2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(COc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)13(21-7-5-19-6-8-21)9-20-14(23)10-26-12-4-2-1-3-11(12)22(24)25;/h1-4,13,19H,5-10H2,(H,20,23);1H
InChIKeyFHWXDHBZXIAWLG-UHFFFAOYSA-N
XLogP1.35
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 51.35
H-Bond Donors ≤ 52
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 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride 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

2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
2-(2-ethoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813841
2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810717
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813836
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
2-(4-hydroxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813757
2-(2,5-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810955
3-(2-ethoxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813028
2-(4-propoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812152
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813457
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811277
2-(5-methyl-2-propan-2-ylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811307

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120811752) is 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(COc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is FHWXDHBZXIAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)13(21-7-5-19-6-8-21)9-20-14(23)10-26-12-4-2-1-3-11(12)22(24)25;/h1-4,13,19H,5-10H2,(H,20,23);1H.
What are the key properties of 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 412.80 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120811752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).