1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone

C17H16Cl3N3O2 — CID 2953997

IUPAC1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2
InChIKeyGAXFRDJCIUIVPY-UHFFFAOYSA-N
MW400.69 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone

1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 2953997) has the molecular formula C17H16Cl3N3O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID2953997
Molecular FormulaC17H16Cl3N3O2
Molecular Weight400.69 g/mol
Exact Mass399.03
IUPAC Name1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2
InChIKeyGAXFRDJCIUIVPY-UHFFFAOYSA-N
XLogP3.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 7477295
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 2204350
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 18138931
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1300877
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
2-chloro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974806

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone (CID 2953997) is 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is GAXFRDJCIUIVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 400.69 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 2953997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).