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

C25H24FN3O — CID 127024910

IUPAC3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C25H24FN3O/c1-17-2-5-20(6-3-17)25-23(22-7-4-19(14-27)12-24(22)26)13-21(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3
InChIKeyYDLBUSRSZRCDJN-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.11
Rot. Bonds5

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

3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127024910) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127024910
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C25H24FN3O/c1-17-2-5-20(6-3-17)25-23(22-7-4-19(14-27)12-24(22)26)13-21(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3
InChIKeyYDLBUSRSZRCDJN-UHFFFAOYSA-N
XLogP5.11
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127024910) is 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is YDLBUSRSZRCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-17-2-5-20(6-3-17)25-23(22-7-4-19(14-27)12-24(22)26)13-21(15-29-25)30-16-18-8-10-28-11-9-18/h2-7,12-13,15,18,28H,8-11,16H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 401.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127024910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).