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

C20H24F3N4O3+ — CID 123847919

IUPAC(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one
SMILESCCC[C@H]1CN(C(=O)c2no[n+](-c3ccc(F)cc3F)c2F)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C20H23F3N4O3/c1-4-5-13-10-26(16(8-11(2)3)19(28)24-13)20(29)17-18(23)27(30-25-17)15-7-6-12(21)9-14(15)22/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/p+1/t13-,16-/m0/s1
InChIKeyVODRNZNWXBXPAH-BBRMVZONSA-O
MW425.43 g/mol
LogP2.52
Rot. Bonds6

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

(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one (PubChem CID 123847919) has the molecular formula C20H24F3N4O3+ and a molecular weight of 425.43 g/mol. Its IUPAC name is (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one
PubChem CID123847919
Molecular FormulaC20H24F3N4O3+
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one
SMILESCCC[C@H]1CN(C(=O)c2no[n+](-c3ccc(F)cc3F)c2F)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C20H23F3N4O3/c1-4-5-13-10-26(16(8-11(2)3)19(28)24-13)20(29)17-18(23)27(30-25-17)15-7-6-12(21)9-14(15)22/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/p+1/t13-,16-/m0/s1
InChIKeyVODRNZNWXBXPAH-BBRMVZONSA-O
XLogP2.52
TPSA79.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.52
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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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-(2-methylpropyl)-6-propylpiperazin-2-one?
The IUPAC name of (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) is (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-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-(2-methylpropyl)-6-propylpiperazin-2-one?
The canonical SMILES for (3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one is CCC[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-(2-methylpropyl)-6-propylpiperazin-2-one?
The InChIKey is VODRNZNWXBXPAH-BBRMVZONSA-O. The full InChI is InChI=1S/C20H23F3N4O3/c1-4-5-13-10-26(16(8-11(2)3)19(28)24-13)20(29)17-18(23)27(30-25-17)15-7-6-12(21)9-14(15)22/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/p+1/t13-,16-/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-(2-methylpropyl)-6-propylpiperazin-2-one?
(3S,6S)-4-[5-(2,4-difluorophenyl)-4-fluoro-1,2,5-oxadiazol-5-ium-3-carbonyl]-3-(2-methylpropyl)-6-propylpiperazin-2-one has a molecular weight of 425.43 g/mol, XLogP of 2.52, 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-(2-methylpropyl)-6-propylpiperazin-2-one is sourced from PubChem (CID 123847919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).