2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone

C20H22FN5O3 — CID 56764735

IUPAC2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H22FN5O3/c21-16-4-1-2-5-17(16)29-14-18(27)26-12-15(13-26)19(28)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,15H,8-14H2
InChIKeyGBXNFEPMXDIDCL-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.80
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone

2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone (PubChem CID 56764735) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
PubChem CID56764735
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H22FN5O3/c21-16-4-1-2-5-17(16)29-14-18(27)26-12-15(13-26)19(28)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,15H,8-14H2
InChIKeyGBXNFEPMXDIDCL-UHFFFAOYSA-N
XLogP0.80
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 90512620
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
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
1-[2-(2-fluorophenoxy)acetyl]-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 90512452
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 56724435
2-(2-fluorophenoxy)-1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethanone
CID 126855116
(3S)-1-[2-(2-fluorophenoxy)acetyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 92633338
1-[2-(2-fluorophenoxy)acetyl]-N-(3-methyl-2-pyridinyl)azetidine-3-carboxamide
CID 71785363
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone (CID 56764735) is 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone is O=C(COc1ccccc1F)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone?
The InChIKey is GBXNFEPMXDIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c21-16-4-1-2-5-17(16)29-14-18(27)26-12-15(13-26)19(28)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,15H,8-14H2.
What are the key properties of 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone has a molecular weight of 399.43 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 56764735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).