2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid

C26H28F2N2O2 — CID 25026061

IUPAC2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)cc(C(=O)O)c1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H28F2N2O2/c1-16-24(21(26(31)32)14-22(27)25(16)28)19-10-7-17(8-11-19)9-12-23-29-15-20(30-23)13-18-5-3-2-4-6-18/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H,29,30)(H,31,32)
InChIKeyACCKMCCWTOWWQB-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.27
Rot. Bonds7

About 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid

2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid (PubChem CID 25026061) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid
PubChem CID25026061
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid
SMILESCc1c(F)c(F)cc(C(=O)O)c1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H28F2N2O2/c1-16-24(21(26(31)32)14-22(27)25(16)28)19-10-7-17(8-11-19)9-12-23-29-15-20(30-23)13-18-5-3-2-4-6-18/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H,29,30)(H,31,32)
InChIKeyACCKMCCWTOWWQB-UHFFFAOYSA-N
XLogP6.27
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid?
The IUPAC name of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid (CID 25026061) is 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid?
The canonical SMILES for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid is Cc1c(F)c(F)cc(C(=O)O)c1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid?
The InChIKey is ACCKMCCWTOWWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-16-24(21(26(31)32)14-22(27)25(16)28)19-10-7-17(8-11-19)9-12-23-29-15-20(30-23)13-18-5-3-2-4-6-18/h7-8,10-11,14-15,18H,2-6,9,12-13H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid?
2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid has a molecular weight of 438.52 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluoro-3-methylbenzoic acid is sourced from PubChem (CID 25026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).