1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone

C22H22Cl2FN3O3 — CID 90512620

IUPAC1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C22H22Cl2FN3O3/c23-17-6-5-16(11-18(17)24)26-7-9-27(10-8-26)22(30)15-12-28(13-15)21(29)14-31-20-4-2-1-3-19(20)25/h1-6,11,15H,7-10,12-14H2
InChIKeyJIUUBKHDQYZSPR-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.32
Rot. Bonds5

About 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 90512620) has the molecular formula C22H22Cl2FN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID90512620
Molecular FormulaC22H22Cl2FN3O3
Molecular Weight466.34 g/mol
Exact Mass465.10
IUPAC Name1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C22H22Cl2FN3O3/c23-17-6-5-16(11-18(17)24)26-7-9-27(10-8-26)22(30)15-12-28(13-15)21(29)14-31-20-4-2-1-3-19(20)25/h1-6,11,15H,7-10,12-14H2
InChIKeyJIUUBKHDQYZSPR-UHFFFAOYSA-N
XLogP3.32
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone with MolForge

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Related Compounds

2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
CID 56764735
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
N-(2,5-dichlorophenyl)-1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxamide
CID 90512527
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 8867044
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635
4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 71698422
2-(2-fluorophenoxy)-1-[3-(2-methylpiperidine-1-carbonyl)azetidin-1-yl]ethanone
CID 90512384
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
N-(2-chloro-4-pyridinyl)-1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxamide
CID 90512654
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 90512620) is 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is JIUUBKHDQYZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3/c23-17-6-5-16(11-18(17)24)26-7-9-27(10-8-26)22(30)15-12-28(13-15)21(29)14-31-20-4-2-1-3-19(20)25/h1-6,11,15H,7-10,12-14H2.
What are the key properties of 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 466.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 90512620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).