4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

C42H36BrF6N3O7S — CID 159123521

About 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 159123521) has the molecular formula C42H36BrF6N3O7S and a molecular weight of 920.72 g/mol. Its IUPAC name is 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159123521
• Molecular Formula: C42H36BrF6N3O7S
• Molecular Weight: 920.72 g/mol
• Exact Mass: 919.14
• IUPAC Name: 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1nc(C(=O)O)c(C(C)C)s1.FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1CBr
• InChI: InChI=1S/C28H25F3N2O5S.C14H11BrF3NO2/c1-14(2)25-23(27(34)35)32-26(39-25)18-11-10-17(12-15(18)3)36-13-20-22(33-38-24(20)16-8-9-16)19-6-4-5-7-21(19)37-28(29,30)31;15-7-10-12(19-21-13(10)8-5-6-8)9-3-1-2-4-11(9)20-14(16,17)18/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,34,35);1-4,8H,5-7H2
• InChIKey: KFZMBDANAAJQAL-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 129.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.72
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 159123521) is 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1nc(C(=O)O)c(C(C)C)s1.FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1CBr.

What is the InChIKey of 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The InChIKey is KFZMBDANAAJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S.C14H11BrF3NO2/c1-14(2)25-23(27(34)35)32-26(39-25)18-11-10-17(12-15(18)3)36-13-20-22(33-38-24(20)16-8-9-16)19-6-4-5-7-21(19)37-28(29,30)31;15-7-10-12(19-21-13(10)8-5-6-8)9-3-1-2-4-11(9)20-14(16,17)18/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,34,35);1-4,8H,5-7H2.

What are the key properties of 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 920.72 g/mol, XLogP of 12.96, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159123521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).