2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid

C22H24FN3O4 — CID 68645802

IUPAC2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(F)ccc3n2C(C(=O)O)C2CCCCC2)c(OC)n1
InChIInChI=1S/C22H24FN3O4/c1-29-18-11-9-15(21(25-18)30-2)20-24-16-12-14(23)8-10-17(16)26(20)19(22(27)28)13-6-4-3-5-7-13/h8-13,19H,3-7H2,1-2H3,(H,27,28)
InChIKeyXFZGNYVMLILEMI-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.46
Rot. Bonds6

About 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid

2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 68645802) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID68645802
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(F)ccc3n2C(C(=O)O)C2CCCCC2)c(OC)n1
InChIInChI=1S/C22H24FN3O4/c1-29-18-11-9-15(21(25-18)30-2)20-24-16-12-14(23)8-10-17(16)26(20)19(22(27)28)13-6-4-3-5-7-13/h8-13,19H,3-7H2,1-2H3,(H,27,28)
InChIKeyXFZGNYVMLILEMI-UHFFFAOYSA-N
XLogP4.46
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic 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-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid (CID 68645802) is 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid is COc1ccc(-c2nc3cc(F)ccc3n2C(C(=O)O)C2CCCCC2)c(OC)n1.
What is the InChIKey of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is XFZGNYVMLILEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-29-18-11-9-15(21(25-18)30-2)20-24-16-12-14(23)8-10-17(16)26(20)19(22(27)28)13-6-4-3-5-7-13/h8-13,19H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid?
2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 413.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 68645802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).