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

C22H16F3N5O4 — CID 140570713

IUPAC1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4c(-c5ccccn5)noc4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C22H16F3N5O4/c23-22(24,25)18-16(17(28-33-18)15-3-1-2-8-26-15)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(H,31,32)
InChIKeyOAHRZHCSGJWKGN-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.99
Rot. Bonds6

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

1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 140570713) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID140570713
Molecular FormulaC22H16F3N5O4
Molecular Weight471.40 g/mol
Exact Mass471.12
IUPAC Name1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4c(-c5ccccn5)noc4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C22H16F3N5O4/c23-22(24,25)18-16(17(28-33-18)15-3-1-2-8-26-15)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(H,31,32)
InChIKeyOAHRZHCSGJWKGN-UHFFFAOYSA-N
XLogP3.99
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 140570713) is 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4c(-c5ccccn5)noc4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OAHRZHCSGJWKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O4/c23-22(24,25)18-16(17(28-33-18)15-3-1-2-8-26-15)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(H,31,32).
What are the key properties of 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 471.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 140570713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).