4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile

C27H29N3O — CID 127028003

IUPAC4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile
SMILESCC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29N3O/c1-19(2)22-7-9-24(10-8-22)27-26(23-5-3-20(16-28)4-6-23)15-25(17-30-27)31-18-21-11-13-29-14-12-21/h3-10,15,17,19,21,29H,11-14,18H2,1-2H3
InChIKeyAZABKNPQUWPKTM-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.79
Rot. Bonds6

About 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile

4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile (PubChem CID 127028003) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile
PubChem CID127028003
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile
SMILESCC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29N3O/c1-19(2)22-7-9-24(10-8-22)27-26(23-5-3-20(16-28)4-6-23)15-25(17-30-27)31-18-21-11-13-29-14-12-21/h3-10,15,17,19,21,29H,11-14,18H2,1-2H3
InChIKeyAZABKNPQUWPKTM-UHFFFAOYSA-N
XLogP5.79
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile (CID 127028003) is 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile is CC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile?
The InChIKey is AZABKNPQUWPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-19(2)22-7-9-24(10-8-22)27-26(23-5-3-20(16-28)4-6-23)15-25(17-30-27)31-18-21-11-13-29-14-12-21/h3-10,15,17,19,21,29H,11-14,18H2,1-2H3.
What are the key properties of 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile?
4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile has a molecular weight of 411.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-4-ylmethoxy)-2-(4-propan-2-ylphenyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127028003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).