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

C28H28BrN3O3 — CID 86268285

IUPACcis-(1S,2R)-2-[1-[(4-bromophenyl)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)cc4)c3c2)nc1
InChIInChI=1S/C28H28BrN3O3/c1-18-6-11-21(30-15-18)17-35-22-12-13-25-26(14-22)32(16-19-7-9-20(29)10-8-19)27(31-25)23-4-2-3-5-24(23)28(33)34/h6-15,23-24H,2-5,16-17H2,1H3,(H,33,34)/t23-,24+/m1/s1
InChIKeyRPNGLHUBZFJLRE-RPWUZVMVSA-N
MW534.45 g/mol
LogP6.49
Rot. Bonds7

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

cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268285) has the molecular formula C28H28BrN3O3 and a molecular weight of 534.45 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268285
Molecular FormulaC28H28BrN3O3
Molecular Weight534.45 g/mol
Exact Mass533.13
IUPAC Namecis-(1S,2R)-2-[1-[(4-bromophenyl)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)cc4)c3c2)nc1
InChIInChI=1S/C28H28BrN3O3/c1-18-6-11-21(30-15-18)17-35-22-12-13-25-26(14-22)32(16-19-7-9-20(29)10-8-19)27(31-25)23-4-2-3-5-24(23)28(33)34/h6-15,23-24H,2-5,16-17H2,1H3,(H,33,34)/t23-,24+/m1/s1
InChIKeyRPNGLHUBZFJLRE-RPWUZVMVSA-N
XLogP6.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.49
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-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268285) is cis-(1S,2R)-2-[1-[(4-bromophenyl)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-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[(4-bromophenyl)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)cc4)c3c2)nc1.
What is the InChIKey of cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RPNGLHUBZFJLRE-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H28BrN3O3/c1-18-6-11-21(30-15-18)17-35-22-12-13-25-26(14-22)32(16-19-7-9-20(29)10-8-19)27(31-25)23-4-2-3-5-24(23)28(33)34/h6-15,23-24H,2-5,16-17H2,1H3,(H,33,34)/t23-,24+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 534.45 g/mol, XLogP of 6.49, 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-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).