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]-3-fluorocyclobut-2-ene-1-carboxamide

C29H30ClFN4O3 — CID 166976709

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]-3-fluorocyclobut-2-ene-1-carboxamide

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]-3-fluorocyclobut-2-ene-1-carboxamide (PubChem CID 166976709) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 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]-3-fluorocyclobut-2-ene-1-carboxamide.

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]-3-fluorocyclobut-2-ene-1-carboxamide
• PubChem CID: 166976709
• Molecular Formula: C29H30ClFN4O3
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.20
• 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]-3-fluorocyclobut-2-ene-1-carboxamide
• SMILES: O=C(C1C=C(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CCl)co2)c1
• InChI: InChI=1S/C29H30ClFN4O3/c30-15-22-16-37-25(32-22)19-2-1-3-23(14-19)35(26(36)20-12-21(31)13-20)17-28-6-9-29(10-7-28,11-8-28)27-33-24(34-38-27)18-4-5-18/h1-3,12,14,16,18,20H,4-11,13,15,17H2
• InChIKey: ZWMRCBRKGXRPKC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 85.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	6.84
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]-3-fluorocyclobut-2-ene-1-carboxamide?

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]-3-fluorocyclobut-2-ene-1-carboxamide (CID 166976709) 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]-3-fluorocyclobut-2-ene-1-carboxamide.

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]-3-fluorocyclobut-2-ene-1-carboxamide?

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]-3-fluorocyclobut-2-ene-1-carboxamide is O=C(C1C=C(F)C1)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]-3-fluorocyclobut-2-ene-1-carboxamide?

The InChIKey is ZWMRCBRKGXRPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c30-15-22-16-37-25(32-22)19-2-1-3-23(14-19)35(26(36)20-12-21(31)13-20)17-28-6-9-29(10-7-28,11-8-28)27-33-24(34-38-27)18-4-5-18/h1-3,12,14,16,18,20H,4-11,13,15,17H2.

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]-3-fluorocyclobut-2-ene-1-carboxamide?

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]-3-fluorocyclobut-2-ene-1-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 6.84, 8 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]-3-fluorocyclobut-2-ene-1-carboxamide is sourced from PubChem (CID 166976709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).