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

C16H19FN2O — CID 60820959

IUPAC[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)14-11-13(3-2-8-18)4-5-15(14)17/h4-5,11-12H,6-10,18H2,1H3
InChIKeyPSPFLGCVTWISAU-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.01
Rot. Bonds1

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

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 60820959) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID60820959
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)14-11-13(3-2-8-18)4-5-15(14)17/h4-5,11-12H,6-10,18H2,1H3
InChIKeyPSPFLGCVTWISAU-UHFFFAOYSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.01
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

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
[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
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
(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

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone (CID 60820959) is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(C#CCN)ccc2F)CC1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is PSPFLGCVTWISAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12-6-9-19(10-7-12)16(20)14-11-13(3-2-8-18)4-5-15(14)17/h4-5,11-12H,6-10,18H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 274.34 g/mol, XLogP of 2.01, 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-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 60820959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).