N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide

C32H37F3N3O3+ — CID 25002405

About N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide

N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 25002405) has the molecular formula C32H37F3N3O3+ and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 25002405
• Molecular Formula: C32H37F3N3O3+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.28
• IUPAC Name: N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@H]1C[N+]2(Cc3cnc([C@@](O)(c4ccccc4)C4CCCCC4)o3)CCC1CC2)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H36F3N3O3/c33-32(34,35)26-13-11-23(12-14-26)29(39)37-28-21-38(17-15-22(28)16-18-38)20-27-19-36-30(41-27)31(40,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,22,25,28,40H,2,5-6,9-10,15-18,20-21H2/p+1/t22?,28-,31+,38?/m0/s1
• InChIKey: LYTPUQXYNSNRLF-NFSSURGTSA-O
• XLogP: 6.05
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide (CID 25002405) is N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@H]1C[N+]2(Cc3cnc([C@@](O)(c4ccccc4)C4CCCCC4)o3)CCC1CC2)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is LYTPUQXYNSNRLF-NFSSURGTSA-O. The full InChI is InChI=1S/C32H36F3N3O3/c33-32(34,35)26-13-11-23(12-14-26)29(39)37-28-21-38(17-15-22(28)16-18-38)20-27-19-36-30(41-27)31(40,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,22,25,28,40H,2,5-6,9-10,15-18,20-21H2/p+1/t22?,28-,31+,38?/m0/s1.

What are the key properties of N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide?

N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 568.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 25002405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).