2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone

C21H27F3N2O2 — CID 123271309

IUPAC2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cc(OCCC2CC2C2CCNCC2)cc1F)N1CC(F)C1
InChIInChI=1S/C21H27F3N2O2/c22-15-11-26(12-15)21(27)10-18-19(23)8-16(9-20(18)24)28-6-3-14-7-17(14)13-1-4-25-5-2-13/h8-9,13-15,17,25H,1-7,10-12H2
InChIKeyAPMACFPIROUNGZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.09
Rot. Bonds7

About 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone

2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 123271309) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
PubChem CID123271309
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cc(OCCC2CC2C2CCNCC2)cc1F)N1CC(F)C1
InChIInChI=1S/C21H27F3N2O2/c22-15-11-26(12-15)21(27)10-18-19(23)8-16(9-20(18)24)28-6-3-14-7-17(14)13-1-4-25-5-2-13/h8-9,13-15,17,25H,1-7,10-12H2
InChIKeyAPMACFPIROUNGZ-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The IUPAC name of 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone (CID 123271309) is 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone is O=C(Cc1c(F)cc(OCCC2CC2C2CCNCC2)cc1F)N1CC(F)C1.
What is the InChIKey of 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The InChIKey is APMACFPIROUNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-15-11-26(12-15)21(27)10-18-19(23)8-16(9-20(18)24)28-6-3-14-7-17(14)13-1-4-25-5-2-13/h8-9,13-15,17,25H,1-7,10-12H2.
What are the key properties of 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 396.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-(2-piperidin-4-ylcyclopropyl)ethoxy]phenyl]-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 123271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).