[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H23FN4O2 — CID 118726304

IUPAC[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(Oc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-5-8-21(27-24-9-10-25-27)19(12-15)22(28)26-11-3-4-18(14-26)29-17-6-7-20(23)16(2)13-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
InChIKeyDWNGYLPZNZQAKK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.71
Rot. Bonds4

About [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118726304) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118726304
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(Oc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-5-8-21(27-24-9-10-25-27)19(12-15)22(28)26-11-3-4-18(14-26)29-17-6-7-20(23)16(2)13-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
InChIKeyDWNGYLPZNZQAKK-UHFFFAOYSA-N
XLogP3.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118726304) is [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(Oc3ccc(F)c(C)c3)C2)c1.
What is the InChIKey of [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DWNGYLPZNZQAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-5-8-21(27-24-9-10-25-27)19(12-15)22(28)26-11-3-4-18(14-26)29-17-6-7-20(23)16(2)13-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3.
What are the key properties of [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 394.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-3-methylphenoxy)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118726304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).