5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

C22H27F2NO3 — CID 19424023

IUPAC5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC(O)CC1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C22H27F2NO3/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
InChIKeySZTBYHUHNIVIDF-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.91
Rot. Bonds9

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

5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (PubChem CID 19424023) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
PubChem CID19424023
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC(O)CC1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C22H27F2NO3/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
InChIKeySZTBYHUHNIVIDF-UHFFFAOYSA-N
XLogP3.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vernakalant
CID 9930049
(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
CID 10668211
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 54766175
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 54766176
3-(4-fluorophenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766331
4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3-phenyl-2H-chromen-6-ol
CID 54766478
3-(3-fluorophenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766789
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 71609989
2-(4-((S)-2-((R)-3-(fluoromethyl)pyrrolidin-1-yl)propoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 71609990
2-[4-[2-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 89619690
2-[4-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 89634497
(2S)-2-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 89634609

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (CID 19424023) is 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is CN1CC(O)CC1CCOc1ccccc1CCc1cccc(OC(F)F)c1.
What is the InChIKey of 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is SZTBYHUHNIVIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/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.
What are the key properties of 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 391.46 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 19424023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).