[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C20H26ClFN4O2 — CID 120629924

IUPAC[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)CCN1.Cl
InChIInChI=1S/C20H25FN4O2.ClH/c1-13-11-15(8-9-22-13)20(26)25-10-2-3-16(12-25)19-23-18(24-27-19)14-4-6-17(21)7-5-14;/h4-7,13,15-16,22H,2-3,8-12H2,1H3;1H/t13-,15-,16?;/m0./s1
InChIKeyRLDYRDGXLMCMGJ-LADKAVATSA-N
MW408.91 g/mol
LogP3.39
Rot. Bonds3

About [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120629924) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120629924
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC Name[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)CCN1.Cl
InChIInChI=1S/C20H25FN4O2.ClH/c1-13-11-15(8-9-22-13)20(26)25-10-2-3-16(12-25)19-23-18(24-27-19)14-4-6-17(21)7-5-14;/h4-7,13,15-16,22H,2-3,8-12H2,1H3;1H/t13-,15-,16?;/m0./s1
InChIKeyRLDYRDGXLMCMGJ-LADKAVATSA-N
XLogP3.39
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 68924485
1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 166419273
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 47092633
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119766719
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
(2,4-difluorophenyl)-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1453775
2-amino-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 119313764
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
(3R)-3-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 95596844

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120629924) is [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)CCN1.Cl.
What is the InChIKey of [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is RLDYRDGXLMCMGJ-LADKAVATSA-N. The full InChI is InChI=1S/C20H25FN4O2.ClH/c1-13-11-15(8-9-22-13)20(26)25-10-2-3-16(12-25)19-23-18(24-27-19)14-4-6-17(21)7-5-14;/h4-7,13,15-16,22H,2-3,8-12H2,1H3;1H/t13-,15-,16?;/m0./s1.
What are the key properties of [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 408.91 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120629924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).