6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

C₂₈H₂₇F₃N₄O₃ — CID 154948398

About 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 154948398) has the molecular formula C₂₈H₂₇F₃N₄O₃ and a molecular weight of 524.54 g/mol. Its IUPAC name is 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

• Compound Name: 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• PubChem CID: 154948398
• Molecular Formula: C₂₈H₂₇F₃N₄O₃
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• SMILES: COc1ccc(N2C(=O)CCCC2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CC(F)(F)C2)cc1F
• InChI: InChI=1S/C28H27F3N4O3/c1-15-26(16(2)38-33-15)17-7-9-22-21(11-17)32-27(35(22)19-13-28(30,31)14-19)23-5-4-6-25(36)34(23)18-8-10-24(37-3)20(29)12-18/h7-12,19,23H,4-6,13-14H2,1-3H3
• InChIKey: HDBFIWQQKHMXAT-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The IUPAC name of 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 154948398) is 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

What is the SMILES notation for 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The canonical SMILES for 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCCC2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CC(F)(F)C2)cc1F.

What is the InChIKey of 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The InChIKey is HDBFIWQQKHMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-15-26(16(2)38-33-15)17-7-9-22-21(11-17)32-27(35(22)19-13-28(30,31)14-19)23-5-4-6-25(36)34(23)18-8-10-24(37-3)20(29)12-18/h7-12,19,23H,4-6,13-14H2,1-3H3.

What are the key properties of 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 524.54 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 154948398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154948398 — identifiers, structure, computed properties (public domain)

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