4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

C25H21F2N3O3 — CID 71100100

IUPAC4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccncc5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H21F2N3O3/c26-19-13-20-23(30-25(29-20)33-18-7-5-17(6-8-18)24(31)32)22(27)21(19)16-3-1-14(2-4-16)15-9-11-28-12-10-15/h1-4,9-13,17-18H,5-8H2,(H,29,30)(H,31,32)
InChIKeyNGLCGLZRWQJTHM-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.59
Rot. Bonds5

About 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 71100100) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID71100100
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccncc5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C25H21F2N3O3/c26-19-13-20-23(30-25(29-20)33-18-7-5-17(6-8-18)24(31)32)22(27)21(19)16-3-1-14(2-4-16)15-9-11-28-12-10-15/h1-4,9-13,17-18H,5-8H2,(H,29,30)(H,31,32)
InChIKeyNGLCGLZRWQJTHM-UHFFFAOYSA-N
XLogP5.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic 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 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 71100100) is 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccncc5)cc4)c(F)cc3[nH]2)CC1.
What is the InChIKey of 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is NGLCGLZRWQJTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-19-13-20-23(30-25(29-20)33-18-7-5-17(6-8-18)24(31)32)22(27)21(19)16-3-1-14(2-4-16)15-9-11-28-12-10-15/h1-4,9-13,17-18H,5-8H2,(H,29,30)(H,31,32).
What are the key properties of 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-difluoro-5-(4-pyridin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71100100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).