6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole

C28H26BrClF2N4O3 — CID 174213112

About 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole

6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole (PubChem CID 174213112) has the molecular formula C28H26BrClF2N4O3 and a molecular weight of 619.89 g/mol. Its IUPAC name is 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole
• PubChem CID: 174213112
• Molecular Formula: C28H26BrClF2N4O3
• Molecular Weight: 619.89 g/mol
• Exact Mass: 618.08
• IUPAC Name: 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole
• SMILES: Fc1cc(Cl)ccc1OCc1cccc(OC2CCN(c3nc4c(F)cc(Br)cc4n3CC3CCO3)CC2)n1
• InChI: InChI=1S/C28H26BrClF2N4O3/c29-17-12-23(32)27-24(13-17)36(15-21-8-11-37-21)28(34-27)35-9-6-20(7-10-35)39-26-3-1-2-19(33-26)16-38-25-5-4-18(30)14-22(25)31/h1-5,12-14,20-21H,6-11,15-16H2
• InChIKey: LFOQXEFSXDBLLV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 61.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.89
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole?

The IUPAC name of 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole (CID 174213112) is 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole.

What is the SMILES notation for 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole?

The canonical SMILES for 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole is Fc1cc(Cl)ccc1OCc1cccc(OC2CCN(c3nc4c(F)cc(Br)cc4n3CC3CCO3)CC2)n1.

What is the InChIKey of 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole?

The InChIKey is LFOQXEFSXDBLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClF2N4O3/c29-17-12-23(32)27-24(13-17)36(15-21-8-11-37-21)28(34-27)35-9-6-20(7-10-35)39-26-3-1-2-19(33-26)16-38-25-5-4-18(30)14-22(25)31/h1-5,12-14,20-21H,6-11,15-16H2.

What are the key properties of 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole?

6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole has a molecular weight of 619.89 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-(oxetan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 174213112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).