3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride

C16H21ClFN3O3 — CID 120842824

IUPAC3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOCC1(c2nc(COc3ccc(F)cc3)no2)CCNCC1.Cl
InChIInChI=1S/C16H20FN3O3.ClH/c1-21-11-16(6-8-18-9-7-16)15-19-14(20-23-15)10-22-13-4-2-12(17)3-5-13;/h2-5,18H,6-11H2,1H3;1H
InChIKeyPKRFLZRTSPWJCR-UHFFFAOYSA-N
MW357.81 g/mol
LogP2.48
Rot. Bonds6

About 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride

3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120842824) has the molecular formula C16H21ClFN3O3 and a molecular weight of 357.81 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120842824
Molecular FormulaC16H21ClFN3O3
Molecular Weight357.81 g/mol
Exact Mass357.13
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOCC1(c2nc(COc3ccc(F)cc3)no2)CCNCC1.Cl
InChIInChI=1S/C16H20FN3O3.ClH/c1-21-11-16(6-8-18-9-7-16)15-19-14(20-23-15)10-22-13-4-2-12(17)3-5-13;/h2-5,18H,6-11H2,1H3;1H
InChIKeyPKRFLZRTSPWJCR-UHFFFAOYSA-N
XLogP2.48
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120842825
5-[4-(methoxymethyl)piperidin-4-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 120836392
5-[4-(methoxymethyl)piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120838673
3-[(4-fluorophenoxy)methyl]-5-(4-pyrazol-1-ylpiperidin-4-yl)-1,2,4-oxadiazole
CID 120955905
3-[(3-fluorophenoxy)methyl]-5-[3-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893709
3-(cyclopropylmethyl)-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120841526
3-[(2-chlorophenyl)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120834343
5-[4-(methoxymethyl)piperidin-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 120836273
3-(5-bromofuran-2-yl)-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120842233
3-(3-chlorophenyl)-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120835900
5-(4-ethylpiperidin-4-yl)-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
CID 79720202
3-[(4-fluorophenoxy)methyl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
CID 120842822

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride (CID 120842824) is 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride is COCC1(c2nc(COc3ccc(F)cc3)no2)CCNCC1.Cl.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PKRFLZRTSPWJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3.ClH/c1-21-11-16(6-8-18-9-7-16)15-19-14(20-23-15)10-22-13-4-2-12(17)3-5-13;/h2-5,18H,6-11H2,1H3;1H.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 357.81 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120842824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).