cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C28H26BrF2N3O3 — CID 86268087

IUPACcis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)nc1
InChIInChI=1S/C28H26BrF2N3O3/c1-16-6-7-18(32-13-16)15-37-19-8-9-25-26(12-19)34(14-22-23(30)10-17(29)11-24(22)31)27(33-25)20-4-2-3-5-21(20)28(35)36/h6-13,20-21H,2-5,14-15H2,1H3,(H,35,36)/t20-,21+/m0/s1
InChIKeyFZAIKBUSHAFKHN-LEWJYISDSA-N
MW570.43 g/mol
LogP6.77
Rot. Bonds7

About cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268087) has the molecular formula C28H26BrF2N3O3 and a molecular weight of 570.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268087
Molecular FormulaC28H26BrF2N3O3
Molecular Weight570.43 g/mol
Exact Mass569.11
IUPAC Namecis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)nc1
InChIInChI=1S/C28H26BrF2N3O3/c1-16-6-7-18(32-13-16)15-37-19-8-9-25-26(12-19)34(14-22-23(30)10-17(29)11-24(22)31)27(33-25)20-4-2-3-5-21(20)28(35)36/h6-13,20-21H,2-5,14-15H2,1H3,(H,35,36)/t20-,21+/m0/s1
InChIKeyFZAIKBUSHAFKHN-LEWJYISDSA-N
XLogP6.77
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268087) is cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FZAIKBUSHAFKHN-LEWJYISDSA-N. The full InChI is InChI=1S/C28H26BrF2N3O3/c1-16-6-7-18(32-13-16)15-37-19-8-9-25-26(12-19)34(14-22-23(30)10-17(29)11-24(22)31)27(33-25)20-4-2-3-5-21(20)28(35)36/h6-13,20-21H,2-5,14-15H2,1H3,(H,35,36)/t20-,21+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 570.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).