N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide

C25H28F5N3O3 — CID 58054693

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 58054693) has the molecular formula C25H28F5N3O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
• PubChem CID: 58054693
• Molecular Formula: C25H28F5N3O3
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
• SMILES: N#CC1(CC(=O)[C@H](CC(F)(F)Cc2ccccc2OC(F)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1
• InChI: InChI=1S/C25H28F5N3O3/c26-24(27,13-17-3-1-2-4-20(17)36-25(28,29)30)14-18(19(34)15-23(16-31)7-8-23)32-21(35)33-11-9-22(5-6-22)10-12-33/h1-4,18H,5-15H2,(H,32,35)/t18-/m0/s1
• InChIKey: KUHWZIMUJZUXJC-SFHVURJKSA-N
• XLogP: 5.37
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 58054693) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide is N#CC1(CC(=O)[C@H](CC(F)(F)Cc2ccccc2OC(F)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

The InChIKey is KUHWZIMUJZUXJC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F5N3O3/c26-24(27,13-17-3-1-2-4-20(17)36-25(28,29)30)14-18(19(34)15-23(16-31)7-8-23)32-21(35)33-11-9-22(5-6-22)10-12-33/h1-4,18H,5-15H2,(H,32,35)/t18-/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-[2-(trifluoromethoxy)phenyl]hexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 58054693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).