3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one

C22H27FN2O — CID 55924108

IUPAC3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O/c1-18(20-7-9-21(23)10-8-20)17-22(26)25-15-13-24(14-16-25)12-11-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3
InChIKeyXTPCFHSANTUERU-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.71
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one

3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one (PubChem CID 55924108) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
PubChem CID55924108
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O/c1-18(20-7-9-21(23)10-8-20)17-22(26)25-15-13-24(14-16-25)12-11-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3
InChIKeyXTPCFHSANTUERU-UHFFFAOYSA-N
XLogP3.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
CID 138038194
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55960141
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
CID 110610580
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
4-[2-(4-fluorophenyl)ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110290641
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one (CID 55924108) is 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one is CC(CC(=O)N1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one?
The InChIKey is XTPCFHSANTUERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-18(20-7-9-21(23)10-8-20)17-22(26)25-15-13-24(14-16-25)12-11-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one?
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).