(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride

C22H28ClF2NO3 — CID 139719968

About (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride

(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (PubChem CID 139719968) has the molecular formula C22H28ClF2NO3 and a molecular weight of 427.92 g/mol. Its IUPAC name is (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.

Molecular Properties

• Compound Name: (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
• PubChem CID: 139719968
• Molecular Formula: C22H28ClF2NO3
• Molecular Weight: 427.92 g/mol
• Exact Mass: 427.17
• IUPAC Name: (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
• SMILES: CN1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(OC(F)F)c1.Cl
• InChI: InChI=1S/C22H27F2NO3.ClH/c1-25-15-19(26)14-18(25)11-12-27-21-8-3-2-6-17(21)10-9-16-5-4-7-20(13-16)28-22(23)24;/h2-8,13,18-19,22,26H,9-12,14-15H2,1H3;1H/t18-,19-;/m1./s1
• InChIKey: LCHDVJMENJZAGT-STYNFMPRSA-N
• XLogP: 4.33
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.92
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?

The IUPAC name of (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride (CID 139719968) is (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride.

What is the SMILES notation for (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?

The canonical SMILES for (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride is CN1C[C@H](O)C[C@H]1CCOc1ccccc1CCc1cccc(OC(F)F)c1.Cl.

What is the InChIKey of (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?

The InChIKey is LCHDVJMENJZAGT-STYNFMPRSA-N. The full InChI is InChI=1S/C22H27F2NO3.ClH/c1-25-15-19(26)14-18(25)11-12-27-21-8-3-2-6-17(21)10-9-16-5-4-7-20(13-16)28-22(23)24;/h2-8,13,18-19,22,26H,9-12,14-15H2,1H3;1H/t18-,19-;/m1./s1.

What are the key properties of (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride?

(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 139719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).