N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide

C25H27F3N4O3 — CID 163892722

About N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide

N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide (PubChem CID 163892722) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide
• PubChem CID: 163892722
• Molecular Formula: C25H27F3N4O3
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide
• SMILES: [C-]#[N+]c1cccc(N(CC23CCC(c4noc(C(F)(F)F)n4)(CC2)CC3)C(=O)C2CCOCC2)c1
• InChI: InChI=1S/C25H27F3N4O3/c1-29-18-3-2-4-19(15-18)32(20(33)17-5-13-34-14-6-17)16-23-7-10-24(11-8-23,12-9-23)21-30-22(35-31-21)25(26,27)28/h2-4,15,17H,5-14,16H2
• InChIKey: QCYDMYVJFPTZEY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 72.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide?

The IUPAC name of N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide (CID 163892722) is N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide is [C-]#[N+]c1cccc(N(CC23CCC(c4noc(C(F)(F)F)n4)(CC2)CC3)C(=O)C2CCOCC2)c1.

What is the InChIKey of N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide?

The InChIKey is QCYDMYVJFPTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-29-18-3-2-4-19(15-18)32(20(33)17-5-13-34-14-6-17)16-23-7-10-24(11-8-23,12-9-23)21-30-22(35-31-21)25(26,27)28/h2-4,15,17H,5-14,16H2.

What are the key properties of N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide?

N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 163892722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).