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

C28H27BrFN3O3 — CID 86268480

IUPACcis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)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(Cc4ccc(Br)cc4F)c3c2)nc1
InChIInChI=1S/C28H27BrFN3O3/c1-17-6-9-20(31-14-17)16-36-21-10-11-25-26(13-21)33(15-18-7-8-19(29)12-24(18)30)27(32-25)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22-,23+/m1/s1
InChIKeyJQHLTAIOKGJPKW-PKTZIBPZSA-N
MW552.44 g/mol
LogP6.63
Rot. Bonds7

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

cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268480) has the molecular formula C28H27BrFN3O3 and a molecular weight of 552.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268480
Molecular FormulaC28H27BrFN3O3
Molecular Weight552.44 g/mol
Exact Mass551.12
IUPAC Namecis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)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(Cc4ccc(Br)cc4F)c3c2)nc1
InChIInChI=1S/C28H27BrFN3O3/c1-17-6-9-20(31-14-17)16-36-21-10-11-25-26(13-21)33(15-18-7-8-19(29)12-24(18)30)27(32-25)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22-,23+/m1/s1
InChIKeyJQHLTAIOKGJPKW-PKTZIBPZSA-N
XLogP6.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268480) is cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)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(Cc4ccc(Br)cc4F)c3c2)nc1.
What is the InChIKey of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JQHLTAIOKGJPKW-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H27BrFN3O3/c1-17-6-9-20(31-14-17)16-36-21-10-11-25-26(13-21)33(15-18-7-8-19(29)12-24(18)30)27(32-25)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22-,23+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 552.44 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).