1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C23H26F3N5O3 — CID 55437125

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)18-4-3-5-19(16-18)28-10-8-27(9-11-28)17-22(32)30-14-12-29(13-15-30)20-6-1-2-7-21(20)31(33)34/h1-7,16H,8-15,17H2
InChIKeyBWGPQAIALFHHJP-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 55437125) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID55437125
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)18-4-3-5-19(16-18)28-10-8-27(9-11-28)17-22(32)30-14-12-29(13-15-30)20-6-1-2-7-21(20)31(33)34/h1-7,16H,8-15,17H2
InChIKeyBWGPQAIALFHHJP-UHFFFAOYSA-N
XLogP3.08
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.08
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'}

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Related Compounds

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446
2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
CID 174639615
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 55543869
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55839140
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 55437125) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is BWGPQAIALFHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c24-23(25,26)18-4-3-5-19(16-18)28-10-8-27(9-11-28)17-22(32)30-14-12-29(13-15-30)20-6-1-2-7-21(20)31(33)34/h1-7,16H,8-15,17H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 477.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).