2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C18H17F3N4O4 — CID 8504159

IUPAC2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)13-5-6-16(22-11-13)23-7-9-24(10-8-23)17(26)12-29-15-4-2-1-3-14(15)25(27)28/h1-6,11H,7-10,12H2
InChIKeyYRXTXQRGEQICID-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.74
Rot. Bonds5

About 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 8504159) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID8504159
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)13-5-6-16(22-11-13)23-7-9-24(10-8-23)17(26)12-29-15-4-2-1-3-14(15)25(27)28/h1-6,11H,7-10,12H2
InChIKeyYRXTXQRGEQICID-UHFFFAOYSA-N
XLogP2.74
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.74
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 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone 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-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
2-(2-nitrophenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741428
2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 90149823
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 4822358
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 8504159) is 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YRXTXQRGEQICID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c19-18(20,21)13-5-6-16(22-11-13)23-7-9-24(10-8-23)17(26)12-29-15-4-2-1-3-14(15)25(27)28/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 410.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 8504159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).