4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

C23H21FN4O — CID 127028008

IUPAC4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)nc2)cc1
InChIInChI=1S/C23H21FN4O/c24-22-6-5-19(13-27-22)23-21(18-3-1-16(12-25)2-4-18)11-20(14-28-23)29-15-17-7-9-26-10-8-17/h1-6,11,13-14,17,26H,7-10,15H2
InChIKeyAHBRDXJNCCSGNO-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.20
Rot. Bonds5

About 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127028008) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127028008
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)nc2)cc1
InChIInChI=1S/C23H21FN4O/c24-22-6-5-19(13-27-22)23-21(18-3-1-16(12-25)2-4-18)11-20(14-28-23)29-15-17-7-9-26-10-8-17/h1-6,11,13-14,17,26H,7-10,15H2
InChIKeyAHBRDXJNCCSGNO-UHFFFAOYSA-N
XLogP4.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127028008) is 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)nc2)cc1.
What is the InChIKey of 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is AHBRDXJNCCSGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-22-6-5-19(13-27-22)23-21(18-3-1-16(12-25)2-4-18)11-20(14-28-23)29-15-17-7-9-26-10-8-17/h1-6,11,13-14,17,26H,7-10,15H2.
What are the key properties of 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-3-pyridinyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127028008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).