3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C25H23F4N3O3 — CID 139302367

About 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 139302367) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• PubChem CID: 139302367
• Molecular Formula: C25H23F4N3O3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.17
• IUPAC Name: 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC3CC(O)(CC#N)C4)c2)ccc1F
• InChI: InChI=1S/C25H23F4N3O3/c1-14-10-16(3-7-20(14)26)31-22(33)15-2-6-21(27)19(11-15)25(28,29)23(34)32-17-4-5-18(32)13-24(35,12-17)8-9-30/h2-3,6-7,10-11,17-18,35H,4-5,8,12-13H2,1H3,(H,31,33)
• InChIKey: IVANEVUBPIKDBH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The IUPAC name of 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 139302367) is 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

What is the SMILES notation for 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The canonical SMILES for 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CCC3CC(O)(CC#N)C4)c2)ccc1F.

What is the InChIKey of 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The InChIKey is IVANEVUBPIKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-14-10-16(3-7-20(14)26)31-22(33)15-2-6-21(27)19(11-15)25(28,29)23(34)32-17-4-5-18(32)13-24(35,12-17)8-9-30/h2-3,6-7,10-11,17-18,35H,4-5,8,12-13H2,1H3,(H,31,33).

What are the key properties of 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 489.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 139302367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).