(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one

C23H21F4N4O3+ — CID 123395564

IUPAC(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2F)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F
InChIInChI=1S/C23H20F4N4O3/c1-12(2)9-19-22(32)28-17(14-5-3-4-6-15(14)25)11-30(19)23(33)20-21(27)31(34-29-20)18-8-7-13(24)10-16(18)26/h3-8,10,12,17,19H,9,11H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyVZKMRHAMXLLRAI-MJGOQNOKSA-O
MW477.44 g/mol
LogP3.24
Rot. Bonds5

About (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one

(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one (PubChem CID 123395564) has the molecular formula C23H21F4N4O3+ and a molecular weight of 477.44 g/mol. Its IUPAC name is (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one
PubChem CID123395564
Molecular FormulaC23H21F4N4O3+
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2F)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F
InChIInChI=1S/C23H20F4N4O3/c1-12(2)9-19-22(32)28-17(14-5-3-4-6-15(14)25)11-30(19)23(33)20-21(27)31(34-29-20)18-8-7-13(24)10-16(18)26/h3-8,10,12,17,19H,9,11H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyVZKMRHAMXLLRAI-MJGOQNOKSA-O
XLogP3.24
TPSA79.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-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

(4-Methyl-1,2,5-oxadiazol-3-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 24791309
N-(3,4-dimethylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinamine
CID 45209074
N-(4-fluorophenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinamine
CID 45201008
(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 123163101
(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 123566315
(3S,6S)-6-cyclopentyl-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one
CID 123717555
(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 123806800
(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one
CID 123847919
(3S,6S)-6-cyclohexyl-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one
CID 123876569
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 154618310
4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
CID 154677341
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 155024577

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one (CID 123395564) is (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2F)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F.
What is the InChIKey of (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is VZKMRHAMXLLRAI-MJGOQNOKSA-O. The full InChI is InChI=1S/C23H20F4N4O3/c1-12(2)9-19-22(32)28-17(14-5-3-4-6-15(14)25)11-30(19)23(33)20-21(27)31(34-29-20)18-8-7-13(24)10-16(18)26/h3-8,10,12,17,19H,9,11H2,1-2H3/p+1/t17-,19+/m1/s1.
What are the key properties of (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one?
(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 477.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-6-(2-fluorophenyl)-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 123395564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).