(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

C21H26F3N4O3+ — CID 123163101

IUPAC(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
SMILESCC(C)C[C@H]1CN(C(=O)c2no[n+](-c3ccc(F)cc3F)c2F)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c1-11(2)7-14-10-27(17(8-12(3)4)20(29)25-14)21(30)18-19(24)28(31-26-18)16-6-5-13(22)9-15(16)23/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3/p+1/t14-,17-/m0/s1
InChIKeyPIDPMWWABJQFPG-YOEHRIQHSA-O
MW439.46 g/mol
LogP2.77
Rot. Bonds6

About (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

(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 (PubChem CID 123163101) has the molecular formula C21H26F3N4O3+ and a molecular weight of 439.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123163101
Molecular FormulaC21H26F3N4O3+
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name(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
SMILESCC(C)C[C@H]1CN(C(=O)c2no[n+](-c3ccc(F)cc3F)c2F)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c1-11(2)7-14-10-27(17(8-12(3)4)20(29)25-14)21(30)18-19(24)28(31-26-18)16-6-5-13(22)9-15(16)23/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3/p+1/t14-,17-/m0/s1
InChIKeyPIDPMWWABJQFPG-YOEHRIQHSA-O
XLogP2.77
TPSA79.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.77
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]-3,6-bis(2-methylpropyl)piperazin-2-one with MolForge

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Related Compounds

(4-Methyl-1,2,5-oxadiazol-3-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 24791309
US11306078, Example 1.097
CID 134209331
US11306078, Example 1.096
CID 134209519
US11306078, Example 1.095a
CID 138676289
[3-[4-(4-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 24791068
N-(4-fluorophenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinamine
CID 45201008
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 138002510
(3S,6S)-4-(1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 68159038
4-[1-(4-Fluorophenyl)triazole-4-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 68277966
(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
(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

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]-3,6-bis(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]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 123163101) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1CN(C(=O)c2no[n+](-c3ccc(F)cc3F)c2F)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is PIDPMWWABJQFPG-YOEHRIQHSA-O. The full InChI is InChI=1S/C21H25F3N4O3/c1-11(2)7-14-10-27(17(8-12(3)4)20(29)25-14)21(30)18-19(24)28(31-26-18)16-6-5-13(22)9-15(16)23/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3/p+1/t14-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.46 g/mol, XLogP of 2.77, 6 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]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 123163101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).