4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C28H32FN3O3 — CID 122642133

IUPAC4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC2CCOCC2)cc1F
InChIInChI=1S/C28H32FN3O3/c1-17(13-21-5-8-26(33-4)23(29)14-21)28-30-24-15-22(27-18(2)31-35-19(27)3)6-7-25(24)32(28)16-20-9-11-34-12-10-20/h5-8,14-15,17,20H,9-13,16H2,1-4H3
InChIKeyAURGEOWPYKNQGY-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.23
Rot. Bonds7

About 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642133) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642133
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC2CCOCC2)cc1F
InChIInChI=1S/C28H32FN3O3/c1-17(13-21-5-8-26(33-4)23(29)14-21)28-30-24-15-22(27-18(2)31-35-19(27)3)6-7-25(24)32(28)16-20-9-11-34-12-10-20/h5-8,14-15,17,20H,9-13,16H2,1-4H3
InChIKeyAURGEOWPYKNQGY-UHFFFAOYSA-N
XLogP6.23
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole 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-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122642133) is 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC2CCOCC2)cc1F.
What is the InChIKey of 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AURGEOWPYKNQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-17(13-21-5-8-26(33-4)23(29)14-21)28-30-24-15-22(27-18(2)31-35-19(27)3)6-7-25(24)32(28)16-20-9-11-34-12-10-20/h5-8,14-15,17,20H,9-13,16H2,1-4H3.
What are the key properties of 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 477.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).