1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H20F2N4O4 — CID 46846904

IUPAC1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C24H20F2N4O4/c1-24(25,26)18-19(28-33-20(18)15-5-3-2-4-6-15)22-27-21(29-34-22)16-9-7-14(8-10-16)11-30-12-17(13-30)23(31)32/h2-10,17H,11-13H2,1H3,(H,31,32)
InChIKeyVRKIBLMQZSLKNF-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.69
Rot. Bonds7

About 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846904) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846904
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C24H20F2N4O4/c1-24(25,26)18-19(28-33-20(18)15-5-3-2-4-6-15)22-27-21(29-34-22)16-9-7-14(8-10-16)11-30-12-17(13-30)23(31)32/h2-10,17H,11-13H2,1H3,(H,31,32)
InChIKeyVRKIBLMQZSLKNF-UHFFFAOYSA-N
XLogP4.69
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846904) is 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VRKIBLMQZSLKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4/c1-24(25,26)18-19(28-33-20(18)15-5-3-2-4-6-15)22-27-21(29-34-22)16-9-7-14(8-10-16)11-30-12-17(13-30)23(31)32/h2-10,17H,11-13H2,1H3,(H,31,32).
What are the key properties of 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 466.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).