trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C28H25BrF3N3O3 — CID 90410266

IUPACtrans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)c(F)c1
InChIInChI=1S/C28H25BrF3N3O3/c1-15-8-23(32)25(33-12-15)14-38-17-6-7-24-26(11-17)35(13-20-21(30)9-16(29)10-22(20)31)27(34-24)18-4-2-3-5-19(18)28(36)37/h6-12,18-19H,2-5,13-14H2,1H3,(H,36,37)/t18-,19-/m0/s1
InChIKeyDFFLXQIRNUPBJI-OALUTQOASA-N
MW588.42 g/mol
LogP6.91
Rot. Bonds7

About trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410266) has the molecular formula C28H25BrF3N3O3 and a molecular weight of 588.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410266
Molecular FormulaC28H25BrF3N3O3
Molecular Weight588.42 g/mol
Exact Mass587.10
IUPAC Nametrans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)c(F)c1
InChIInChI=1S/C28H25BrF3N3O3/c1-15-8-23(32)25(33-12-15)14-38-17-6-7-24-26(11-17)35(13-20-21(30)9-16(29)10-22(20)31)27(34-24)18-4-2-3-5-19(18)28(36)37/h6-12,18-19H,2-5,13-14H2,1H3,(H,36,37)/t18-,19-/m0/s1
InChIKeyDFFLXQIRNUPBJI-OALUTQOASA-N
XLogP6.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.42
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410266) is trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(Br)cc4F)c3c2)c(F)c1.
What is the InChIKey of trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DFFLXQIRNUPBJI-OALUTQOASA-N. The full InChI is InChI=1S/C28H25BrF3N3O3/c1-15-8-23(32)25(33-12-15)14-38-17-6-7-24-26(11-17)35(13-20-21(30)9-16(29)10-22(20)31)27(34-24)18-4-2-3-5-19(18)28(36)37/h6-12,18-19H,2-5,13-14H2,1H3,(H,36,37)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 588.42 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[1-[(4-bromo-2,6-difluorophenyl)methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).