3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

C23H26FN4O2+ — CID 9162744

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C23H25FN4O2/c1-17-4-2-3-5-19(17)16-27-12-14-28(15-13-27)22(29)11-10-21-25-23(26-30-21)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3/p+1
InChIKeyREBRYPULBJDOCP-UHFFFAOYSA-O
MW409.49 g/mol
LogP2.04
Rot. Bonds6

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 9162744) has the molecular formula C23H26FN4O2+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID9162744
Molecular FormulaC23H26FN4O2+
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C23H25FN4O2/c1-17-4-2-3-5-19(17)16-27-12-14-28(15-13-27)22(29)11-10-21-25-23(26-30-21)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3/p+1
InChIKeyREBRYPULBJDOCP-UHFFFAOYSA-O
XLogP2.04
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38910307
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 27661448
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-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521394

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (CID 9162744) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is Cc1ccccc1C[NH+]1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is REBRYPULBJDOCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FN4O2/c1-17-4-2-3-5-19(17)16-27-12-14-28(15-13-27)22(29)11-10-21-25-23(26-30-21)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3/p+1.
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 409.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 9162744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).