2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide

C21H23Cl2F2N3O3 — CID 146457751

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H23Cl2F2N3O3/c22-17-4-2-15(12-19(17)24)30-11-1-6-27-7-9-28(10-8-27)26-21(29)14-31-16-3-5-18(23)20(25)13-16/h2-5,12-13H,1,6-11,14H2,(H,26,29)
InChIKeyNIHZRRIZBOELHF-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.77
Rot. Bonds9

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide (PubChem CID 146457751) has the molecular formula C21H23Cl2F2N3O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide
PubChem CID146457751
Molecular FormulaC21H23Cl2F2N3O3
Molecular Weight474.34 g/mol
Exact Mass473.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H23Cl2F2N3O3/c22-17-4-2-15(12-19(17)24)30-11-1-6-27-7-9-28(10-8-27)26-21(29)14-31-16-3-5-18(23)20(25)13-16/h2-5,12-13H,1,6-11,14H2,(H,26,29)
InChIKeyNIHZRRIZBOELHF-UHFFFAOYSA-N
XLogP3.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide (CID 146457751) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide?
The InChIKey is NIHZRRIZBOELHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F2N3O3/c22-17-4-2-15(12-19(17)24)30-11-1-6-27-7-9-28(10-8-27)26-21(29)14-31-16-3-5-18(23)20(25)13-16/h2-5,12-13H,1,6-11,14H2,(H,26,29).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide has a molecular weight of 474.34 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 146457751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).