3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione

C23H21F2N5O3 — CID 171541190

IUPAC3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
InChIInChI=1S/C23H21F2N5O3/c1-12-2-4-13(5-3-12)22-28-29-23(33-22)26-14-10-30(11-14)15-8-17(24)20(18(25)9-15)16-6-7-19(31)27-21(16)32/h2-5,8-9,14,16H,6-7,10-11H2,1H3,(H,26,29)(H,27,31,32)
InChIKeyODIMHQFECBXAEI-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.14
Rot. Bonds5

About 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 171541190) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID171541190
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
InChIInChI=1S/C23H21F2N5O3/c1-12-2-4-13(5-3-12)22-28-29-23(33-22)26-14-10-30(11-14)15-8-17(24)20(18(25)9-15)16-6-7-19(31)27-21(16)32/h2-5,8-9,14,16H,6-7,10-11H2,1H3,(H,26,29)(H,27,31,32)
InChIKeyODIMHQFECBXAEI-UHFFFAOYSA-N
XLogP3.14
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 171541190) is 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1.
What is the InChIKey of 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is ODIMHQFECBXAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-12-2-4-13(5-3-12)22-28-29-23(33-22)26-14-10-30(11-14)15-8-17(24)20(18(25)9-15)16-6-7-19(31)27-21(16)32/h2-5,8-9,14,16H,6-7,10-11H2,1H3,(H,26,29)(H,27,31,32).
What are the key properties of 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 453.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171541190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).