1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

C18H26ClFN4O — CID 120774953

IUPAC1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCc1cc(-c2noc(C(C)N3CCC(N)C(C)(C)C3)n2)ccc1F.Cl
InChIInChI=1S/C18H25FN4O.ClH/c1-11-9-13(5-6-14(11)19)16-21-17(24-22-16)12(2)23-8-7-15(20)18(3,4)10-23;/h5-6,9,12,15H,7-8,10,20H2,1-4H3;1H
InChIKeyNLBKQCBELPVHLQ-UHFFFAOYSA-N
MW368.88 g/mol
LogP3.73
Rot. Bonds3

About 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120774953) has the molecular formula C18H26ClFN4O and a molecular weight of 368.88 g/mol. Its IUPAC name is 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120774953
Molecular FormulaC18H26ClFN4O
Molecular Weight368.88 g/mol
Exact Mass368.18
IUPAC Name1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCc1cc(-c2noc(C(C)N3CCC(N)C(C)(C)C3)n2)ccc1F.Cl
InChIInChI=1S/C18H25FN4O.ClH/c1-11-9-13(5-6-14(11)19)16-21-17(24-22-16)12(2)23-8-7-15(20)18(3,4)10-23;/h5-6,9,12,15H,7-8,10,20H2,1-4H3;1H
InChIKeyNLBKQCBELPVHLQ-UHFFFAOYSA-N
XLogP3.73
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120774953) is 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is Cc1cc(-c2noc(C(C)N3CCC(N)C(C)(C)C3)n2)ccc1F.Cl.
What is the InChIKey of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is NLBKQCBELPVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O.ClH/c1-11-9-13(5-6-14(11)19)16-21-17(24-22-16)12(2)23-8-7-15(20)18(3,4)10-23;/h5-6,9,12,15H,7-8,10,20H2,1-4H3;1H.
What are the key properties of 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 368.88 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120774953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).