[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide

C25H30BrF2N5O4 — CID 87437432

About [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide

[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide (PubChem CID 87437432) has the molecular formula C25H30BrF2N5O4 and a molecular weight of 582.45 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 87437432
• Molecular Formula: C25H30BrF2N5O4
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.14
• IUPAC Name: [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1)C2)Nc1ncncn1.[Br-]
• InChI: InChI=1S/C25H29F2N5O4.BrH/c26-24(27)9-6-19(12-24)25(35,18-4-2-1-3-5-18)22(34)36-20-13-32(10-7-17(20)8-11-32)14-21(33)31-23-29-15-28-16-30-23;/h1-5,15-17,19-20,35H,6-14H2;1H/t17?,19?,20-,25?,32?;/m0./s1
• InChIKey: XTNBZUOBRKYIBS-DFCWLOGVSA-N
• XLogP: -0.71
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide (CID 87437432) is [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1)C2)Nc1ncncn1.[Br-].

What is the InChIKey of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide?

The InChIKey is XTNBZUOBRKYIBS-DFCWLOGVSA-N. The full InChI is InChI=1S/C25H29F2N5O4.BrH/c26-24(27)9-6-19(12-24)25(35,18-4-2-1-3-5-18)22(34)36-20-13-32(10-7-17(20)8-11-32)14-21(33)31-23-29-15-28-16-30-23;/h1-5,15-17,19-20,35H,6-14H2;1H/t17?,19?,20-,25?,32?;/m0./s1.

What are the key properties of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide?

[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide has a molecular weight of 582.45 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 87437432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).