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

C21H21F3N4O4 — CID 46846915

IUPAC1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIInChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30)
InChIKeyKKZAKGKOIPIRBJ-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.13
Rot. Bonds7

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

1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46846915) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46846915
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIInChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30)
InChIKeyKKZAKGKOIPIRBJ-UHFFFAOYSA-N
XLogP4.13
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 46846915) is 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-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-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F.
What is the InChIKey of 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KKZAKGKOIPIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46846915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).