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

C32H37F3N3O3+ — CID 59226126

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

N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 59226126) has the molecular formula C32H37F3N3O3+ and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59226126
• Molecular Formula: C32H37F3N3O3+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.28
• IUPAC Name: N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NC1C[N+]2(Cc3cnc([C@](O)(c4ccccc4)C4CCCCC4)o3)CCC1CC2)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H36F3N3O3/c33-32(34,35)26-13-7-8-23(18-26)29(39)37-28-21-38(16-14-22(28)15-17-38)20-27-19-36-30(41-27)31(40,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1,3-4,7-10,13,18-19,22,25,28,40H,2,5-6,11-12,14-17,20-21H2/p+1/t22?,28?,31-,38?/m0/s1
• InChIKey: PSRVXSJXWJWAGO-VGSBXRKLSA-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-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide (CID 59226126) is N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide is O=C(NC1C[N+]2(Cc3cnc([C@](O)(c4ccccc4)C4CCCCC4)o3)CCC1CC2)c1cccc(C(F)(F)F)c1.

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

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

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

N-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(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-[1-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59226126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).