[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H22FN5O2 — CID 71036860

IUPAC[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)nc3)C2)c1
InChIInChI=1S/C21H22FN5O2/c1-15-4-6-19(27-24-8-9-25-27)18(11-15)21(28)26-10-2-3-16(13-26)14-29-17-5-7-20(22)23-12-17/h4-9,11-12,16H,2-3,10,13-14H2,1H3
InChIKeyRBRJTDKOGIFTFG-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.04
Rot. Bonds5

About [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71036860) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71036860
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)nc3)C2)c1
InChIInChI=1S/C21H22FN5O2/c1-15-4-6-19(27-24-8-9-25-27)18(11-15)21(28)26-10-2-3-16(13-26)14-29-17-5-7-20(22)23-12-17/h4-9,11-12,16H,2-3,10,13-14H2,1H3
InChIKeyRBRJTDKOGIFTFG-UHFFFAOYSA-N
XLogP3.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25127493
[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 45259004
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 58488153
methyl 4-cyano-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 73673014
US9546152, example 1
CID 74222158
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291877
[(2S,3R)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71527606
[(2R,5R)-5-[(4-ethyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736952

Frequently Asked Questions

What is the IUPAC name of [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71036860) is [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)nc3)C2)c1.
What is the InChIKey of [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RBRJTDKOGIFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-15-4-6-19(27-24-8-9-25-27)18(11-15)21(28)26-10-2-3-16(13-26)14-29-17-5-7-20(22)23-12-17/h4-9,11-12,16H,2-3,10,13-14H2,1H3.
What are the key properties of [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 395.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71036860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).