N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide

C27H31FN4O3 — CID 163435284

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide (PubChem CID 163435284) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide
• PubChem CID: 163435284
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide
• SMILES: [C-]#[N+]c1cc(F)cc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C(=O)C2CC(C)(O)C2)c1
• InChI: InChI=1S/C27H31FN4O3/c1-25(34)14-18(15-25)23(33)32(21-12-19(28)11-20(13-21)29-2)16-26-5-8-27(9-6-26,10-7-26)24-30-22(31-35-24)17-3-4-17/h11-13,17-18,34H,3-10,14-16H2,1H3
• InChIKey: ATYXVZVTYGQUIE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide?

The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide (CID 163435284) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide.

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

The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide is [C-]#[N+]c1cc(F)cc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C(=O)C2CC(C)(O)C2)c1.

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

The InChIKey is ATYXVZVTYGQUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-25(34)14-18(15-25)23(33)32(21-12-19(28)11-20(13-21)29-2)16-26-5-8-27(9-6-26,10-7-26)24-30-22(31-35-24)17-3-4-17/h11-13,17-18,34H,3-10,14-16H2,1H3.

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-fluoro-5-isocyanophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 163435284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).