3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one

C17H20F2N3O3+ — CID 42245393

IUPAC3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(C[n+]1cc(=O)o[nH]1)N1CCC[C@@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-8-21(9-12)16(23)10-22-11-17(24)25-20-22/h1,4-5,11-12H,2-3,6-10H2/p+1/t12-/m0/s1
InChIKeyCRGOYQXDYNQTIW-LBPRGKRZSA-O
MW352.36 g/mol
LogP1.40
Rot. Bonds5

About 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one

3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 42245393) has the molecular formula C17H20F2N3O3+ and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
PubChem CID42245393
Molecular FormulaC17H20F2N3O3+
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(C[n+]1cc(=O)o[nH]1)N1CCC[C@@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-8-21(9-12)16(23)10-22-11-17(24)25-20-22/h1,4-5,11-12H,2-3,6-10H2/p+1/t12-/m0/s1
InChIKeyCRGOYQXDYNQTIW-LBPRGKRZSA-O
XLogP1.40
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 42396124
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56919166
N-[3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95551093
2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 56865461
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95559981
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 26394219

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (CID 42245393) is 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one is O=C(C[n+]1cc(=O)o[nH]1)N1CCC[C@@H](CCc2c(F)cccc2F)C1.
What is the InChIKey of 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is CRGOYQXDYNQTIW-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H19F2N3O3/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-8-21(9-12)16(23)10-22-11-17(24)25-20-22/h1,4-5,11-12H,2-3,6-10H2/p+1/t12-/m0/s1.
What are the key properties of 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 352.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 42245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).