N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

C31H34ClFN4O3 — CID 171474130

About N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 171474130) has the molecular formula C31H34ClFN4O3 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
• PubChem CID: 171474130
• Molecular Formula: C31H34ClFN4O3
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.23
• IUPAC Name: N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
• SMILES: O=C(CC12CC(F)(C1)C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CCl)co2)c1
• InChI: InChI=1S/C31H34ClFN4O3/c32-14-22-15-39-26(34-22)21-2-1-3-23(12-21)37(24(38)13-29-16-31(33,17-29)18-29)19-28-6-9-30(10-7-28,11-8-28)27-35-25(36-40-27)20-4-5-20/h1-3,12,15,20H,4-11,13-14,16-19H2
• InChIKey: WFAKVQCNHOPAJH-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 85.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The IUPAC name of N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (CID 171474130) is N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

What is the SMILES notation for N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The canonical SMILES for N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is O=C(CC12CC(F)(C1)C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CCl)co2)c1.

What is the InChIKey of N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The InChIKey is WFAKVQCNHOPAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O3/c32-14-22-15-39-26(34-22)21-2-1-3-23(12-21)37(24(38)13-29-16-31(33,17-29)18-29)19-28-6-9-30(10-7-28,11-8-28)27-35-25(36-40-27)20-4-5-20/h1-3,12,15,20H,4-11,13-14,16-19H2.

What are the key properties of N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 565.09 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 171474130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).