3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C27H24FN3O — CID 24736187

IUPAC3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1
InChIInChI=1S/C27H24FN3O/c28-25-6-2-5-22(15-25)23-7-8-27-24(14-23)16-26(32-27)19-31-11-9-30(10-12-31)18-21-4-1-3-20(13-21)17-29/h1-8,13-16H,9-12,18-19H2
InChIKeyLDSMDEHYMAOURB-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.43
Rot. Bonds5

About 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile

3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 24736187) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID24736187
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1
InChIInChI=1S/C27H24FN3O/c28-25-6-2-5-22(15-25)23-7-8-27-24(14-23)16-26(32-27)19-31-11-9-30(10-12-31)18-21-4-1-3-20(13-21)17-29/h1-8,13-16H,9-12,18-19H2
InChIKeyLDSMDEHYMAOURB-UHFFFAOYSA-N
XLogP5.43
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
CID 24736183
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24737275
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 24736176
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289
3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164610225
3-[2-(3-hydroxypropyl)-1-benzofuran-5-yl]benzonitrile
CID 22274607
3-[(5-fluoro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 75440279
3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride
CID 24737302
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 24736187) is 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1.
What is the InChIKey of 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is LDSMDEHYMAOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O/c28-25-6-2-5-22(15-25)23-7-8-27-24(14-23)16-26(32-27)19-31-11-9-30(10-12-31)18-21-4-1-3-20(13-21)17-29/h1-8,13-16H,9-12,18-19H2.
What are the key properties of 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 425.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).