[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone

C17H21FN2O — CID 104968296

IUPAC[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-12-5-3-6-13(2)20(12)17(21)15-9-8-14(7-4-10-19)16(18)11-15/h8-9,11-13H,3,5-6,10,19H2,1-2H3/t12-,13+
InChIKeyLJZDVIBCHRADPK-BETUJISGSA-N
MW288.37 g/mol
LogP2.54
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 104968296) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID104968296
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-12-5-3-6-13(2)20(12)17(21)15-9-8-14(7-4-10-19)16(18)11-15/h8-9,11-13H,3,5-6,10,19H2,1-2H3/t12-,13+
InChIKeyLJZDVIBCHRADPK-BETUJISGSA-N
XLogP2.54
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 ≤ 52.54
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

[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83220835
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799391
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(2,6-dimethylpiperidin-1-yl)-(4-ethoxy-3-fluorophenyl)methanone
CID 110762234
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 107523595
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone (CID 104968296) is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is LJZDVIBCHRADPK-BETUJISGSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12-5-3-6-13(2)20(12)17(21)15-9-8-14(7-4-10-19)16(18)11-15/h8-9,11-13H,3,5-6,10,19H2,1-2H3/t12-,13+.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone?
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 288.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 104968296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).