3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile

C23H29FN4O — CID 153406206

IUPAC3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCN(C)CC1CC(O)(c2cccc(C#N)c2)CCN1CCCc1cncc(F)c1
InChIInChI=1S/C23H29FN4O/c1-27(2)17-22-13-23(29,20-7-3-5-18(11-20)14-25)8-10-28(22)9-4-6-19-12-21(24)16-26-15-19/h3,5,7,11-12,15-16,22,29H,4,6,8-10,13,17H2,1-2H3
InChIKeyZFPZMFHYABRCGX-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.94
Rot. Bonds7

About 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile

3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile (PubChem CID 153406206) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
PubChem CID153406206
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCN(C)CC1CC(O)(c2cccc(C#N)c2)CCN1CCCc1cncc(F)c1
InChIInChI=1S/C23H29FN4O/c1-27(2)17-22-13-23(29,20-7-3-5-18(11-20)14-25)8-10-28(22)9-4-6-19-12-21(24)16-26-15-19/h3,5,7,11-12,15-16,22,29H,4,6,8-10,13,17H2,1-2H3
InChIKeyZFPZMFHYABRCGX-UHFFFAOYSA-N
XLogP2.94
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile (CID 153406206) is 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile is CN(C)CC1CC(O)(c2cccc(C#N)c2)CCN1CCCc1cncc(F)c1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The InChIKey is ZFPZMFHYABRCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-27(2)17-22-13-23(29,20-7-3-5-18(11-20)14-25)8-10-28(22)9-4-6-19-12-21(24)16-26-15-19/h3,5,7,11-12,15-16,22,29H,4,6,8-10,13,17H2,1-2H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile?
3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile has a molecular weight of 396.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile is sourced from PubChem (CID 153406206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).