N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C34H30BBrCl2F6N8O4S2 — CID 158971588

About N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 158971588) has the molecular formula C34H30BBrCl2F6N8O4S2 and a molecular weight of 954.41 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

• Compound Name: N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
• PubChem CID: 158971588
• Molecular Formula: C34H30BBrCl2F6N8O4S2
• Molecular Weight: 954.41 g/mol
• Exact Mass: 952.04
• IUPAC Name: N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
• SMILES: CC(C)n1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1.CC(C)n1nc(C(F)(F)F)cc1B(O)O.O=C(Nc1ncc(Br)s1)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClF3N4OS.C10H6BrClN2OS.C7H10BF3N2O2/c1-9(2)25-12(7-14(24-25)17(19,20)21)13-8-22-16(27-13)23-15(26)10-5-3-4-6-11(10)18;11-8-5-13-10(16-8)14-9(15)6-3-1-2-4-7(6)12;1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-9H,1-2H3,(H,22,23,26);1-5H,(H,13,14,15);3-4,14-15H,1-2H3
• InChIKey: JNWSZRCKMGXKNL-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 160.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.41
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?

The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 158971588) is N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?

The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is CC(C)n1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1.CC(C)n1nc(C(F)(F)F)cc1B(O)O.O=C(Nc1ncc(Br)s1)c1ccccc1Cl.

What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?

The InChIKey is JNWSZRCKMGXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4OS.C10H6BrClN2OS.C7H10BF3N2O2/c1-9(2)25-12(7-14(24-25)17(19,20)21)13-8-22-16(27-13)23-15(26)10-5-3-4-6-11(10)18;11-8-5-13-10(16-8)14-9(15)6-3-1-2-4-7(6)12;1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-9H,1-2H3,(H,22,23,26);1-5H,(H,13,14,15);3-4,14-15H,1-2H3.

What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?

N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 954.41 g/mol, XLogP of 9.49, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1,3-thiazol-2-yl)-2-chlorobenzamide;2-chloro-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 158971588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).