[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone

C22H25FN5O3+ — CID 123562525

IUPAC[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone
SMILESCOc1ccnc(OC2CCC(C)N(C(=O)c3ccccc3-n3ncc[n+]3C)C2)c1F
InChIInChI=1S/C22H25FN5O3/c1-15-8-9-16(31-21-20(23)19(30-3)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26(28)2/h4-7,10-13,15-16H,8-9,14H2,1-3H3/q+1
InChIKeyHJQXAGYJDJCARY-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.31
Rot. Bonds5

About [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone

[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone (PubChem CID 123562525) has the molecular formula C22H25FN5O3+ and a molecular weight of 426.47 g/mol. Its IUPAC name is [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone
PubChem CID123562525
Molecular FormulaC22H25FN5O3+
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone
SMILESCOc1ccnc(OC2CCC(C)N(C(=O)c3ccccc3-n3ncc[n+]3C)C2)c1F
InChIInChI=1S/C22H25FN5O3/c1-15-8-9-16(31-21-20(23)19(30-3)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26(28)2/h4-7,10-13,15-16H,8-9,14H2,1-3H3/q+1
InChIKeyHJQXAGYJDJCARY-UHFFFAOYSA-N
XLogP2.31
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone?
The IUPAC name of [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone (CID 123562525) is [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone.
What is the SMILES notation for [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone?
The canonical SMILES for [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone is COc1ccnc(OC2CCC(C)N(C(=O)c3ccccc3-n3ncc[n+]3C)C2)c1F.
What is the InChIKey of [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone?
The InChIKey is HJQXAGYJDJCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN5O3/c1-15-8-9-16(31-21-20(23)19(30-3)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26(28)2/h4-7,10-13,15-16H,8-9,14H2,1-3H3/q+1.
What are the key properties of [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone?
[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone has a molecular weight of 426.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone is sourced from PubChem (CID 123562525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).