1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

C24H26ClFN4O2 — CID 55690423

IUPAC1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-17(20-5-2-3-6-21(20)25)29-13-15-30(16-14-29)23(31)8-4-7-22-27-24(28-32-22)18-9-11-19(26)12-10-18/h2-3,5-6,9-12,17H,4,7-8,13-16H2,1H3
InChIKeyPBNSVCPWELMLFM-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.76
Rot. Bonds7

About 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 55690423) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID55690423
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-17(20-5-2-3-6-21(20)25)29-13-15-30(16-14-29)23(31)8-4-7-22-27-24(28-32-22)18-9-11-19(26)12-10-18/h2-3,5-6,9-12,17H,4,7-8,13-16H2,1H3
InChIKeyPBNSVCPWELMLFM-UHFFFAOYSA-N
XLogP4.76
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55691412
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 39428061
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55407178
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one (CID 55690423) is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is CC(c1ccccc1Cl)N1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is PBNSVCPWELMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-17(20-5-2-3-6-21(20)25)29-13-15-30(16-14-29)23(31)8-4-7-22-27-24(28-32-22)18-9-11-19(26)12-10-18/h2-3,5-6,9-12,17H,4,7-8,13-16H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one?
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 456.95 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 55690423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).