[2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate

C25H24BrClF3N5O6S2 — CID 162618332

About [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate

[2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate (PubChem CID 162618332) has the molecular formula C25H24BrClF3N5O6S2 and a molecular weight of 726.98 g/mol. Its IUPAC name is [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
• PubChem CID: 162618332
• Molecular Formula: C25H24BrClF3N5O6S2
• Molecular Weight: 726.98 g/mol
• Exact Mass: 725.00
• IUPAC Name: [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
• SMILES: Cn1nc(C(F)(F)F)c(Br)c1OCC(=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cccc4OS(C)(=O)=O)C3)cs2)CC1
• InChI: InChI=1S/C25H24BrClF3N5O6S2/c1-34-24(21(26)22(32-34)25(28,29)30)39-11-19(36)35-8-6-13(7-9-35)23-31-16(12-42-23)15-10-18(40-33-15)20-14(27)4-3-5-17(20)41-43(2,37)38/h3-5,12-13,18H,6-11H2,1-2H3
• InChIKey: KDEJVDQNJWAUPX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?

The IUPAC name of [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate (CID 162618332) is [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate.

What is the SMILES notation for [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?

The canonical SMILES for [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate is Cn1nc(C(F)(F)F)c(Br)c1OCC(=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cccc4OS(C)(=O)=O)C3)cs2)CC1.

What is the InChIKey of [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?

The InChIKey is KDEJVDQNJWAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClF3N5O6S2/c1-34-24(21(26)22(32-34)25(28,29)30)39-11-19(36)35-8-6-13(7-9-35)23-31-16(12-42-23)15-10-18(40-33-15)20-14(27)4-3-5-17(20)41-43(2,37)38/h3-5,12-13,18H,6-11H2,1-2H3.

What are the key properties of [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?

[2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate has a molecular weight of 726.98 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[1-[2-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate is sourced from PubChem (CID 162618332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).