5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole

C22H28F2N2O3 — CID 118422182

About 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole

5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole (PubChem CID 118422182) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole
• PubChem CID: 118422182
• Molecular Formula: C22H28F2N2O3
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.21
• IUPAC Name: 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole
• SMILES: CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)F)noc2C2CC2)N1
• InChI: InChI=1S/C22H28F2N2O3/c1-2-15-9-10-16(25-15)11-12-27-13-18-20(26-29-21(18)14-7-8-14)17-5-3-4-6-19(17)28-22(23)24/h3-6,14-16,22,25H,2,7-13H2,1H3/t15?,16-/m0/s1
• InChIKey: OSPQCCUPFRRPCB-LYKKTTPLSA-N
• XLogP: 5.26
• TPSA: 56.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole (CID 118422182) is 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole is CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)F)noc2C2CC2)N1.

What is the InChIKey of 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole?

The InChIKey is OSPQCCUPFRRPCB-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-2-15-9-10-16(25-15)11-12-27-13-18-20(26-29-21(18)14-7-8-14)17-5-3-4-6-19(17)28-22(23)24/h3-6,14-16,22,25H,2,7-13H2,1H3/t15?,16-/m0/s1.

What are the key properties of 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole?

5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole has a molecular weight of 406.47 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-1,2-oxazole is sourced from PubChem (CID 118422182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).