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

C17H20F2N3O3+ — CID 42396124

IUPAC3-[2-[(3R)-3-[2-(3,4-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](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-6-5-12(8-15(14)19)3-4-13-2-1-7-21(9-13)16(23)10-22-11-17(24)25-20-22/h5-6,8,11,13H,1-4,7,9-10H2/p+1/t13-/m0/s1
InChIKeyDRGMNTSCRNPVKF-ZDUSSCGKSA-O
MW352.36 g/mol
LogP1.40
Rot. Bonds5

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

3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 42396124) has the molecular formula C17H20F2N3O3+ and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
PubChem CID42396124
Molecular FormulaC17H20F2N3O3+
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name3-[2-[(3R)-3-[2-(3,4-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](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2N3O3/c18-14-6-5-12(8-15(14)19)3-4-13-2-1-7-21(9-13)16(23)10-22-11-17(24)25-20-22/h5-6,8,11,13H,1-4,7,9-10H2/p+1/t13-/m0/s1
InChIKeyDRGMNTSCRNPVKF-ZDUSSCGKSA-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'}

Analyze 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one 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

3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 42245393
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
5-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 95502942
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25455738
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 45230163
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 95558043
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (CID 42396124) is 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-[2-[(3R)-3-[2-(3,4-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](CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is DRGMNTSCRNPVKF-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H19F2N3O3/c18-14-6-5-12(8-15(14)19)3-4-13-2-1-7-21(9-13)16(23)10-22-11-17(24)25-20-22/h5-6,8,11,13H,1-4,7,9-10H2/p+1/t13-/m0/s1.
What are the key properties of 3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
3-[2-[(3R)-3-[2-(3,4-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-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 42396124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).