[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone

C17H21FN2O — CID 62930685

IUPAC[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C17H21FN2O/c1-17(2)7-10-20(11-8-17)16(21)14-12-13(4-3-9-19)5-6-15(14)18/h5-6,12H,7-11,19H2,1-2H3
InChIKeyPEGNDSONYFOPFC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.40
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 62930685) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID62930685
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C17H21FN2O/c1-17(2)7-10-20(11-8-17)16(21)14-12-13(4-3-9-19)5-6-15(14)18/h5-6,12H,7-11,19H2,1-2H3
InChIKeyPEGNDSONYFOPFC-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959899
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 65309933
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone (CID 62930685) is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2cc(C#CCN)ccc2F)CC1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is PEGNDSONYFOPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-17(2)7-10-20(11-8-17)16(21)14-12-13(4-3-9-19)5-6-15(14)18/h5-6,12H,7-11,19H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 62930685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).