2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile

C24H27FN2O3 — CID 89442945

IUPAC2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
SMILESN#Cc1cc(CCC2(O)CCN(CCC3C=CC4=COCC4C3=O)CC2)ccc1F
InChIInChI=1S/C24H27FN2O3/c25-22-4-1-17(13-20(22)14-26)5-7-24(29)8-11-27(12-9-24)10-6-18-2-3-19-15-30-16-21(19)23(18)28/h1-4,13,15,18,21,29H,5-12,16H2
InChIKeyGPYFNAFXBFRJES-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.13
Rot. Bonds6

About 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile

2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile (PubChem CID 89442945) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
PubChem CID89442945
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
SMILESN#Cc1cc(CCC2(O)CCN(CCC3C=CC4=COCC4C3=O)CC2)ccc1F
InChIInChI=1S/C24H27FN2O3/c25-22-4-1-17(13-20(22)14-26)5-7-24(29)8-11-27(12-9-24)10-6-18-2-3-19-15-30-16-21(19)23(18)28/h1-4,13,15,18,21,29H,5-12,16H2
InChIKeyGPYFNAFXBFRJES-UHFFFAOYSA-N
XLogP3.13
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
CID 86730457
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
CID 89442964
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
CID 123783814
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 133141859
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
CID 171960986

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile (CID 89442945) is 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile is N#Cc1cc(CCC2(O)CCN(CCC3C=CC4=COCC4C3=O)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The InChIKey is GPYFNAFXBFRJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-22-4-1-17(13-20(22)14-26)5-7-24(29)8-11-27(12-9-24)10-6-18-2-3-19-15-30-16-21(19)23(18)28/h1-4,13,15,18,21,29H,5-12,16H2.
What are the key properties of 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile has a molecular weight of 410.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile is sourced from PubChem (CID 89442945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).