2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide

C28H32F2IN3O — CID 170179125

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide (PubChem CID 170179125) has the molecular formula C28H32F2IN3O and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
• PubChem CID: 170179125
• Molecular Formula: C28H32F2IN3O
• Molecular Weight: 591.48 g/mol
• Exact Mass: 591.16
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
• SMILES: O=C(Nc1ccc(C2CC2)c(N2CCC(F)(F)CC2)c1)c1ccc(I)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H32F2IN3O/c29-28(30)11-15-34(16-12-28)25-18-21(4-6-22(25)19-1-2-19)32-26(35)23-5-3-20(31)17-24(23)33-13-9-27(7-8-27)10-14-33/h3-6,17-19H,1-2,7-16H2,(H,32,35)
• InChIKey: OAGZCFXRAGNXLD-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide (CID 170179125) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide is O=C(Nc1ccc(C2CC2)c(N2CCC(F)(F)CC2)c1)c1ccc(I)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide?

The InChIKey is OAGZCFXRAGNXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2IN3O/c29-28(30)11-15-34(16-12-28)25-18-21(4-6-22(25)19-1-2-19)32-26(35)23-5-3-20(31)17-24(23)33-13-9-27(7-8-27)10-14-33/h3-6,17-19H,1-2,7-16H2,(H,32,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide has a molecular weight of 591.48 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide is sourced from PubChem (CID 170179125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).