4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

C19H22FN3O2 — CID 120731482

IUPAC4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1cccc(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H22FN3O2/c20-16-5-1-6-17(12-16)25-11-3-7-19(24)23-10-9-22-14-18(23)15-4-2-8-21-13-15/h1-2,4-6,8,12-13,18,22H,3,7,9-11,14H2
InChIKeyYOJOCUSKHLUDGL-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.55
Rot. Bonds6

About 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one

4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (PubChem CID 120731482) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
PubChem CID120731482
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1cccc(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H22FN3O2/c20-16-5-1-6-17(12-16)25-11-3-7-19(24)23-10-9-22-14-18(23)15-4-2-8-21-13-15/h1-2,4-6,8,12-13,18,22H,3,7,9-11,14H2
InChIKeyYOJOCUSKHLUDGL-UHFFFAOYSA-N
XLogP2.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propoxy]benzamide;hydrochloride
CID 120731940
4-(3-acetylphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one
CID 120737240
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
N-[2-(3-fluorophenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754797
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120736748
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
CID 120732163
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one (CID 120731482) is 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is O=C(CCCOc1cccc(F)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
The InChIKey is YOJOCUSKHLUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-5-1-6-17(12-16)25-11-3-7-19(24)23-10-9-22-14-18(23)15-4-2-8-21-13-15/h1-2,4-6,8,12-13,18,22H,3,7,9-11,14H2.
What are the key properties of 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one?
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one has a molecular weight of 343.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 120731482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).