1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one

C21H25FN2O — CID 110610580

IUPAC1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(C)C(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C21H25FN2O/c1-16(17-6-4-3-5-7-17)14-21(25)24-13-12-23(2)20(15-24)18-8-10-19(22)11-9-18/h3-11,16,20H,12-15H2,1-2H3
InChIKeyGRXQMPSHNUVLCH-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.83
Rot. Bonds4

About 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one

1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 110610580) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
PubChem CID110610580
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(C)C(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C21H25FN2O/c1-16(17-6-4-3-5-7-17)14-21(25)24-13-12-23(2)20(15-24)18-8-10-19(22)11-9-18/h3-11,16,20H,12-15H2,1-2H3
InChIKeyGRXQMPSHNUVLCH-UHFFFAOYSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
(E)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110617340
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-(4-fluorophenyl)-4-methyl-N-(3-methylbutyl)piperazine-1-carboxamide
CID 110617343
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-(4-methyl-3-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 77095873
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347284
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
4-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 95215004

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one (CID 110610580) is 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCN(C)C(c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is GRXQMPSHNUVLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-16(17-6-4-3-5-7-17)14-21(25)24-13-12-23(2)20(15-24)18-8-10-19(22)11-9-18/h3-11,16,20H,12-15H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one?
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 340.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 110610580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).