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

C31H30F3N3O3 — CID 67962366

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

1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67962366) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67962366
• Molecular Formula: C31H30F3N3O3
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1cc(C(Cc2ccc(C)c(C)c2)c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F3N3O3/c1-18-10-24(14-26(11-18)31(32,33)34)27(13-22-5-4-19(2)20(3)12-22)29-35-28(36-40-29)23-8-6-21(7-9-23)15-37-16-25(17-37)30(38)39/h4-12,14,25,27H,13,15-17H2,1-3H3,(H,38,39)
• InChIKey: FNNZWMAKRXJJLT-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 67962366) is 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(C(Cc2ccc(C)c(C)c2)c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is FNNZWMAKRXJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-18-10-24(14-26(11-18)31(32,33)34)27(13-22-5-4-19(2)20(3)12-22)29-35-28(36-40-29)23-8-6-21(7-9-23)15-37-16-25(17-37)30(38)39/h4-12,14,25,27H,13,15-17H2,1-3H3,(H,38,39).

What are the key properties of 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67962366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).