[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone

C21H24FN5O2 — CID 46970937

IUPAC[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCC(COc3ccccc3F)C2)n2ncnc2n1
InChIInChI=1S/C21H24FN5O2/c1-14(2)17-10-18(27-21(25-17)23-13-24-27)20(28)26-9-5-6-15(11-26)12-29-19-8-4-3-7-16(19)22/h3-4,7-8,10,13-15H,5-6,9,11-12H2,1-2H3
InChIKeyXSWWATLLKGJYLB-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.32
Rot. Bonds5

About [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone

[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone (PubChem CID 46970937) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone
PubChem CID46970937
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCC(COc3ccccc3F)C2)n2ncnc2n1
InChIInChI=1S/C21H24FN5O2/c1-14(2)17-10-18(27-21(25-17)23-13-24-27)20(28)26-9-5-6-15(11-26)12-29-19-8-4-3-7-16(19)22/h3-4,7-8,10,13-15H,5-6,9,11-12H2,1-2H3
InChIKeyXSWWATLLKGJYLB-UHFFFAOYSA-N
XLogP3.32
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(2-fluorophenoxy)methyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 46969823
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 95897446
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70785166
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(3-morpholin-4-yl-1,2-oxazol-5-yl)methanone
CID 138385868
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
2-(4-chloropyrazol-1-yl)-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 46972542
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
CID 155941001
(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596284

Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone?
The IUPAC name of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone (CID 46970937) is [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone.
What is the SMILES notation for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone?
The canonical SMILES for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone is CC(C)c1cc(C(=O)N2CCCC(COc3ccccc3F)C2)n2ncnc2n1.
What is the InChIKey of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone?
The InChIKey is XSWWATLLKGJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14(2)17-10-18(27-21(25-17)23-13-24-27)20(28)26-9-5-6-15(11-26)12-29-19-8-4-3-7-16(19)22/h3-4,7-8,10,13-15H,5-6,9,11-12H2,1-2H3.
What are the key properties of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone?
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone has a molecular weight of 397.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone is sourced from PubChem (CID 46970937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).