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

C21H20F3N3O5 — CID 30731898

IUPAC2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H20F3N3O5/c1-14(28)15-3-2-4-17(11-15)32-13-20(29)26-9-7-25(8-10-26)18-6-5-16(21(22,23)24)12-19(18)27(30)31/h2-6,11-12H,7-10,13H2,1H3
InChIKeyCUZPONATYVESRQ-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.54
Rot. Bonds6

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

2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 30731898) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID30731898
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H20F3N3O5/c1-14(28)15-3-2-4-17(11-15)32-13-20(29)26-9-7-25(8-10-26)18-6-5-16(21(22,23)24)12-19(18)27(30)31/h2-6,11-12H,7-10,13H2,1H3
InChIKeyCUZPONATYVESRQ-UHFFFAOYSA-N
XLogP3.54
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.54
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
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 4822358
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 22780684
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 30731898) is 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)c1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is CUZPONATYVESRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-14(28)15-3-2-4-17(11-15)32-13-20(29)26-9-7-25(8-10-26)18-6-5-16(21(22,23)24)12-19(18)27(30)31/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 451.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30731898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).