3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

C17H19F2N3O3 — CID 45222170

IUPAC3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)16(23)10-22-11-17(24)25-20-22/h5-6,8,11-12H,1-4,7,9-10H2
InChIKeyGMQAIVQFPFAPTD-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.19
Rot. Bonds5

About 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 45222170) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
PubChem CID45222170
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)16(23)10-22-11-17(24)25-20-22/h5-6,8,11-12H,1-4,7,9-10H2
InChIKeyGMQAIVQFPFAPTD-UHFFFAOYSA-N
XLogP1.19
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 56874156
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 45222170) is 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is O=C(C[n+]1cc([O-])on1)N1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The InChIKey is GMQAIVQFPFAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)16(23)10-22-11-17(24)25-20-22/h5-6,8,11-12H,1-4,7,9-10H2.
What are the key properties of 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 351.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45222170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).