4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile

C23H18F2N6O3 — CID 171540918

IUPAC4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
InChIInChI=1S/C23H18F2N6O3/c24-17-7-15(8-18(25)20(17)16-5-6-19(32)28-21(16)33)31-10-14(11-31)27-23-30-29-22(34-23)13-3-1-12(9-26)2-4-13/h1-4,7-8,14,16H,5-6,10-11H2,(H,27,30)(H,28,32,33)
InChIKeyMPJRTXDZVYSLHR-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.71
Rot. Bonds5

About 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 171540918) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID171540918
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
InChIInChI=1S/C23H18F2N6O3/c24-17-7-15(8-18(25)20(17)16-5-6-19(32)28-21(16)33)31-10-14(11-31)27-23-30-29-22(34-23)13-3-1-12(9-26)2-4-13/h1-4,7-8,14,16H,5-6,10-11H2,(H,27,30)(H,28,32,33)
InChIKeyMPJRTXDZVYSLHR-UHFFFAOYSA-N
XLogP2.71
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 171540918) is 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1.
What is the InChIKey of 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is MPJRTXDZVYSLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c24-17-7-15(8-18(25)20(17)16-5-6-19(32)28-21(16)33)31-10-14(11-31)27-23-30-29-22(34-23)13-3-1-12(9-26)2-4-13/h1-4,7-8,14,16H,5-6,10-11H2,(H,27,30)(H,28,32,33).
What are the key properties of 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 464.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 171540918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).