(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H20FNO2 — CID 60816434

IUPAC(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1CC(C)CN(C(=O)c2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C17H20FNO2/c1-12-8-13(2)11-19(10-12)17(21)15-9-14(4-3-7-20)5-6-16(15)18/h5-6,9,12-13,20H,7-8,10-11H2,1-2H3
InChIKeyVWSUXBJEEODKBN-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.29
Rot. Bonds1

About (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone

(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 60816434) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID60816434
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1CC(C)CN(C(=O)c2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C17H20FNO2/c1-12-8-13(2)11-19(10-12)17(21)15-9-14(4-3-7-20)5-6-16(15)18/h5-6,9,12-13,20H,7-8,10-11H2,1-2H3
InChIKeyVWSUXBJEEODKBN-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180
4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063008
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959899
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 60816434) is (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone is CC1CC(C)CN(C(=O)c2cc(C#CCO)ccc2F)C1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is VWSUXBJEEODKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-12-8-13(2)11-19(10-12)17(21)15-9-14(4-3-7-20)5-6-16(15)18/h5-6,9,12-13,20H,7-8,10-11H2,1-2H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone?
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 289.35 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 60816434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).