N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

C22H19F3N4O3 — CID 137491725

About N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (PubChem CID 137491725) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
• PubChem CID: 137491725
• Molecular Formula: C22H19F3N4O3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
• SMILES: O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ccc2ccccc2n1
• InChI: InChI=1S/C22H19F3N4O3/c23-22(24,25)32-14-7-13(8-14)18-28-29-19(31-18)20-9-21(10-20,11-20)27-17(30)16-6-5-12-3-1-2-4-15(12)26-16/h1-6,13-14H,7-11H2,(H,27,30)
• InChIKey: PGEADUQCIVOBOV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The IUPAC name of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (CID 137491725) is N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The canonical SMILES for N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is O=C(NC12CC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)c1ccc2ccccc2n1.

What is the InChIKey of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The InChIKey is PGEADUQCIVOBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)32-14-7-13(8-14)18-28-29-19(31-18)20-9-21(10-20,11-20)27-17(30)16-6-5-12-3-1-2-4-15(12)26-16/h1-6,13-14H,7-11H2,(H,27,30).

What are the key properties of N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is sourced from PubChem (CID 137491725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).