(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

C22H26F3N4O3+ — CID 123717555

IUPAC(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
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F
InChIInChI=1S/C22H25F3N4O3/c1-12(2)9-18-21(30)26-16(13-5-3-4-6-13)11-28(18)22(31)19-20(25)29(32-27-19)17-8-7-14(23)10-15(17)24/h7-8,10,12-13,16,18H,3-6,9,11H2,1-2H3/p+1/t16-,18+/m1/s1
InChIKeyTUDQOKMDANUJFL-AEFFLSMTSA-O
MW451.47 g/mol
LogP2.91
Rot. Bonds5

About (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

(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 (PubChem CID 123717555) has the molecular formula C22H26F3N4O3+ and a molecular weight of 451.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123717555
Molecular FormulaC22H26F3N4O3+
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name(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
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F
InChIInChI=1S/C22H25F3N4O3/c1-12(2)9-18-21(30)26-16(13-5-3-4-6-13)11-28(18)22(31)19-20(25)29(32-27-19)17-8-7-14(23)10-15(17)24/h7-8,10,12-13,16,18H,3-6,9,11H2,1-2H3/p+1/t16-,18+/m1/s1
InChIKeyTUDQOKMDANUJFL-AEFFLSMTSA-O
XLogP2.91
TPSA79.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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 1.096
CID 134209519
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]-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)-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
1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide
CID 138676238
4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide
CID 138676362
(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide
CID 138676366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)CN1C(=O)c1no[n+](-c2ccc(F)cc2F)c1F.
What is the InChIKey of (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?
The InChIKey is TUDQOKMDANUJFL-AEFFLSMTSA-O. The full InChI is InChI=1S/C22H25F3N4O3/c1-12(2)9-18-21(30)26-16(13-5-3-4-6-13)11-28(18)22(31)19-20(25)29(32-27-19)17-8-7-14(23)10-15(17)24/h7-8,10,12-13,16,18H,3-6,9,11H2,1-2H3/p+1/t16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123717555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).