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

C22H20F3N3O3 — CID 11743459

IUPAC1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
InChIKeyXYFAADCQOGUWOC-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.41
Rot. Bonds7

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

1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11743459) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11743459
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
InChIKeyXYFAADCQOGUWOC-UHFFFAOYSA-N
XLogP4.41
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11743459) is 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XYFAADCQOGUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30).
What are the key properties of 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11743459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).