1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone

C60H61BBrF5N2O8 — CID 159397725

About 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone

1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone (PubChem CID 159397725) has the molecular formula C60H61BBrF5N2O8 and a molecular weight of 1123.86 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone
• PubChem CID: 159397725
• Molecular Formula: C60H61BBrF5N2O8
• Molecular Weight: 1123.86 g/mol
• Exact Mass: 1122.36
• IUPAC Name: 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone
• SMILES: CC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.Cc1cc(C2(O)CCC2)c(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)cn1.OC1(c2cc(C(F)(F)F)ncc2Br)CCC1
• InChI: InChI=1S/C27H26FNO3.C23H26BFO4.C10H9BrF3NO/c1-18-13-24(27(31)11-2-12-27)23(15-29-18)20-5-7-21(8-6-20)26(16-32-17-26)25(30)14-19-3-9-22(28)10-4-19;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;11-7-5-15-8(10(12,13)14)4-6(7)9(16)2-1-3-9/h3-10,13,15,31H,2,11-12,14,16-17H2,1H3;5-12H,13-15H2,1-4H3;4-5,16H,1-3H2
• InChIKey: LMYGABWSUKGVBG-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.86
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone?

The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone (CID 159397725) is 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone.

What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone?

The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone is CC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.Cc1cc(C2(O)CCC2)c(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)cn1.OC1(c2cc(C(F)(F)F)ncc2Br)CCC1.

What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone?

The InChIKey is LMYGABWSUKGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3.C23H26BFO4.C10H9BrF3NO/c1-18-13-24(27(31)11-2-12-27)23(15-29-18)20-5-7-21(8-6-20)26(16-32-17-26)25(30)14-19-3-9-22(28)10-4-19;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;11-7-5-15-8(10(12,13)14)4-6(7)9(16)2-1-3-9/h3-10,13,15,31H,2,11-12,14,16-17H2,1H3;5-12H,13-15H2,1-4H3;4-5,16H,1-3H2.

What are the key properties of 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone?

1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone has a molecular weight of 1123.86 g/mol, XLogP of 11.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol;2-(4-fluorophenyl)-1-[3-[4-[4-(1-hydroxycyclobutyl)-6-methyl-3-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone is sourced from PubChem (CID 159397725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).