trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C27H26BrN3O3 — CID 86267661

IUPACtrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)nc1
InChIInChI=1S/C27H26BrN3O3/c1-16-4-9-19(29-13-16)15-34-20-10-11-21-22(12-20)31(14-17-5-7-18(28)8-6-17)25(30-21)23-24(26(32)33)27(23,2)3/h4-13,23-24H,14-15H2,1-3H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyFFZTZQDRYOEIPO-ZEQRLZLVSA-N
MW520.43 g/mol
LogP5.95
Rot. Bonds7

About trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 86267661) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID86267661
Molecular FormulaC27H26BrN3O3
Molecular Weight520.43 g/mol
Exact Mass519.12
IUPAC Nametrans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)nc1
InChIInChI=1S/C27H26BrN3O3/c1-16-4-9-19(29-13-16)15-34-20-10-11-21-22(12-20)31(14-17-5-7-18(28)8-6-17)25(30-21)23-24(26(32)33)27(23,2)3/h4-13,23-24H,14-15H2,1-3H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyFFZTZQDRYOEIPO-ZEQRLZLVSA-N
XLogP5.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 86267661) is trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)nc1.
What is the InChIKey of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FFZTZQDRYOEIPO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-16-4-9-19(29-13-16)15-34-20-10-11-21-22(12-20)31(14-17-5-7-18(28)8-6-17)25(30-21)23-24(26(32)33)27(23,2)3/h4-13,23-24H,14-15H2,1-3H3,(H,32,33)/t23-,24-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 520.43 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86267661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).