N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide

C22H28ClFN6O3 — CID 137491611

About N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 137491611) has the molecular formula C22H28ClFN6O3 and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
• PubChem CID: 137491611
• Molecular Formula: C22H28ClFN6O3
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.19
• IUPAC Name: N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
• SMILES: CNN(NC)C1CC(c2nnc([C@@H]3CC4(NC(=O)COc5ccc(Cl)c(F)c5)CC3C4)o2)C1
• InChI: InChI=1S/C22H28ClFN6O3/c1-25-30(26-2)14-5-12(6-14)20-28-29-21(33-20)16-10-22(8-13(16)9-22)27-19(31)11-32-15-3-4-17(23)18(24)7-15/h3-4,7,12-14,16,25-26H,5-6,8-11H2,1-2H3,(H,27,31)/t12?,13?,14?,16-,22?/m1/s1
• InChIKey: SVMMQCSVMMARPL-CPUAJEGOSA-N
• XLogP: 2.51
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The IUPAC name of N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 137491611) is N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

What is the SMILES notation for N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The canonical SMILES for N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide is CNN(NC)C1CC(c2nnc([C@@H]3CC4(NC(=O)COc5ccc(Cl)c(F)c5)CC3C4)o2)C1.

What is the InChIKey of N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The InChIKey is SVMMQCSVMMARPL-CPUAJEGOSA-N. The full InChI is InChI=1S/C22H28ClFN6O3/c1-25-30(26-2)14-5-12(6-14)20-28-29-21(33-20)16-10-22(8-13(16)9-22)27-19(31)11-32-15-3-4-17(23)18(24)7-15/h3-4,7,12-14,16,25-26H,5-6,8-11H2,1-2H3,(H,27,31)/t12?,13?,14?,16-,22?/m1/s1.

What are the key properties of N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 478.96 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 137491611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).