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

C23H22F3N4O3+ — CID 123806800

IUPAC(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2)CN1C(=O)c1no[n+](-c2ccc(F)c(F)c2)c1F
InChIInChI=1S/C23H21F3N4O3/c1-13(2)10-19-22(31)27-18(14-6-4-3-5-7-14)12-29(19)23(32)20-21(26)30(33-28-20)15-8-9-16(24)17(25)11-15/h3-9,11,13,18-19H,10,12H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyKTCYPULPCDQRPF-MOPGFXCFSA-O
MW459.45 g/mol
LogP3.10
Rot. Bonds5

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

(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one (PubChem CID 123806800) has the molecular formula C23H22F3N4O3+ and a molecular weight of 459.45 g/mol. Its IUPAC name is (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
PubChem CID123806800
Molecular FormulaC23H22F3N4O3+
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2)CN1C(=O)c1no[n+](-c2ccc(F)c(F)c2)c1F
InChIInChI=1S/C23H21F3N4O3/c1-13(2)10-19-22(31)27-18(14-6-4-3-5-7-14)12-29(19)23(32)20-21(26)30(33-28-20)15-8-9-16(24)17(25)11-15/h3-9,11,13,18-19H,10,12H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeyKTCYPULPCDQRPF-MOPGFXCFSA-O
XLogP3.10
TPSA79.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
3-(4-fluorophenyl)-4-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperazin-2-one
CID 50951502
(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)-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-(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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one?
The IUPAC name of (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) is (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one.
What is the SMILES notation for (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one?
The canonical SMILES for (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one is CC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2)CN1C(=O)c1no[n+](-c2ccc(F)c(F)c2)c1F.
What is the InChIKey of (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one?
The InChIKey is KTCYPULPCDQRPF-MOPGFXCFSA-O. The full InChI is InChI=1S/C23H21F3N4O3/c1-13(2)10-19-22(31)27-18(14-6-4-3-5-7-14)12-29(19)23(32)20-21(26)30(33-28-20)15-8-9-16(24)17(25)11-15/h3-9,11,13,18-19H,10,12H2,1-2H3/p+1/t18-,19+/m1/s1.
What are the key properties of (3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one?
(3S,6S)-4-[5-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one has a molecular weight of 459.45 g/mol, XLogP of 3.10, 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-(3,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one is sourced from PubChem (CID 123806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).