4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C19H26ClFN4O2 — CID 119545179

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1.Cl
InChIInChI=1S/C19H25FN4O2.ClH/c1-21-13-14-9-11-24(12-10-14)18(25)4-2-3-17-22-19(23-26-17)15-5-7-16(20)8-6-15;/h5-8,14,21H,2-4,9-13H2,1H3;1H
InChIKeyLSDNMWBTAGBVJB-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.08
Rot. Bonds7

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119545179) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119545179
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1.Cl
InChIInChI=1S/C19H25FN4O2.ClH/c1-21-13-14-9-11-24(12-10-14)18(25)4-2-3-17-22-19(23-26-17)15-5-7-16(20)8-6-15;/h5-8,14,21H,2-4,9-13H2,1H3;1H
InChIKeyLSDNMWBTAGBVJB-UHFFFAOYSA-N
XLogP3.08
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 119623857
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119623858
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119539652
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
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-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119545179) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCN(C(=O)CCCc2nc(-c3ccc(F)cc3)no2)CC1.Cl.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is LSDNMWBTAGBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2.ClH/c1-21-13-14-9-11-24(12-10-14)18(25)4-2-3-17-22-19(23-26-17)15-5-7-16(20)8-6-15;/h5-8,14,21H,2-4,9-13H2,1H3;1H.
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 396.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).