1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one

C21H22F2N2O3 — CID 2534186

IUPAC1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-19(26)18-13-16(23)5-8-20(18)28-14-21(27)25-11-9-24(10-12-25)17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQKARRNTUMOYKQR-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.29
Rot. Bonds6

About 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 2534186) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
PubChem CID2534186
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-19(26)18-13-16(23)5-8-20(18)28-14-21(27)25-11-9-24(10-12-25)17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQKARRNTUMOYKQR-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 2534186) is 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
The InChIKey is QKARRNTUMOYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-2-19(26)18-13-16(23)5-8-20(18)28-14-21(27)25-11-9-24(10-12-25)17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one?
1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 388.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 2534186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).