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

C28H26BrClF2N4O3 — CID 174213113

IUPAC6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESFc1cc(Cl)ccc1OCc1cccc(OC2CCN(c3nc4c(F)cc(Br)cc4n3C[C@@H]3CCO3)CC2)n1
InChIInChI=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/t21-/m0/s1
InChIKeyLFOQXEFSXDBLLV-NRFANRHFSA-N
MW619.89 g/mol
LogP6.54
Rot. Bonds8

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

6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 174213113) 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-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
PubChem CID174213113
Molecular FormulaC28H26BrClF2N4O3
Molecular Weight619.89 g/mol
Exact Mass618.08
IUPAC Name6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESFc1cc(Cl)ccc1OCc1cccc(OC2CCN(c3nc4c(F)cc(Br)cc4n3C[C@@H]3CCO3)CC2)n1
InChIInChI=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/t21-/m0/s1
InChIKeyLFOQXEFSXDBLLV-NRFANRHFSA-N
XLogP6.54
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.89
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 174213113) is 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]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-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Fc1cc(Cl)ccc1OCc1cccc(OC2CCN(c3nc4c(F)cc(Br)cc4n3C[C@@H]3CCO3)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-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is LFOQXEFSXDBLLV-NRFANRHFSA-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/t21-/m0/s1.
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-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
6-bromo-2-[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]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-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 174213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).