2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone

C21H29F3N2O2 — CID 123294445

IUPAC2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cc(OCCCCCC2CCNCC2)cc1F)N1CC(F)C1
InChIInChI=1S/C21H29F3N2O2/c22-16-13-26(14-16)21(27)12-18-19(23)10-17(11-20(18)24)28-9-3-1-2-4-15-5-7-25-8-6-15/h10-11,15-16,25H,1-9,12-14H2
InChIKeyCGRRQQHJICHTBC-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.63
Rot. Bonds9

About 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone

2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 123294445) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
PubChem CID123294445
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cc(OCCCCCC2CCNCC2)cc1F)N1CC(F)C1
InChIInChI=1S/C21H29F3N2O2/c22-16-13-26(14-16)21(27)12-18-19(23)10-17(11-20(18)24)28-9-3-1-2-4-15-5-7-25-8-6-15/h10-11,15-16,25H,1-9,12-14H2
InChIKeyCGRRQQHJICHTBC-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The IUPAC name of 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone (CID 123294445) is 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone is O=C(Cc1c(F)cc(OCCCCCC2CCNCC2)cc1F)N1CC(F)C1.
What is the InChIKey of 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
The InChIKey is CGRRQQHJICHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c22-16-13-26(14-16)21(27)12-18-19(23)10-17(11-20(18)24)28-9-3-1-2-4-15-5-7-25-8-6-15/h10-11,15-16,25H,1-9,12-14H2.
What are the key properties of 2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone?
2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 398.47 g/mol, XLogP of 3.63, 9 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-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 123294445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).