5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

C22H27F2NO3 — CID 22106932

IUPAC5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCOc1cc(CCc2cc(F)ccc2OCCC2CC(O)CN2C)ccc1F
InChIInChI=1S/C22H27F2NO3/c1-25-14-19(26)13-18(25)9-10-28-21-8-6-17(23)12-16(21)5-3-15-4-7-20(24)22(11-15)27-2/h4,6-8,11-12,18-19,26H,3,5,9-10,13-14H2,1-2H3
InChIKeyCJSBDDUZIXGTGI-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.59
Rot. Bonds8

About 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol

5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (PubChem CID 22106932) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
PubChem CID22106932
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCOc1cc(CCc2cc(F)ccc2OCCC2CC(O)CN2C)ccc1F
InChIInChI=1S/C22H27F2NO3/c1-25-14-19(26)13-18(25)9-10-28-21-8-6-17(23)12-16(21)5-3-15-4-7-20(24)22(11-15)27-2/h4,6-8,11-12,18-19,26H,3,5,9-10,13-14H2,1-2H3
InChIKeyCJSBDDUZIXGTGI-UHFFFAOYSA-N
XLogP3.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vernakalant
CID 9930049
AX-024
CID 56949412
(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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol (CID 22106932) is 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is COc1cc(CCc2cc(F)ccc2OCCC2CC(O)CN2C)ccc1F.
What is the InChIKey of 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is CJSBDDUZIXGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-25-14-19(26)13-18(25)9-10-28-21-8-6-17(23)12-16(21)5-3-15-4-7-20(24)22(11-15)27-2/h4,6-8,11-12,18-19,26H,3,5,9-10,13-14H2,1-2H3.
What are the key properties of 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol?
5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 391.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 22106932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).