2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C16H18F2N4O2 — CID 87052101

IUPAC2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCCCN1C(=O)COc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4O2/c1-21-10-19-20-16(21)14-4-2-3-7-22(14)15(23)9-24-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,2-4,7,9H2,1H3
InChIKeyNPSCAASHHUHSFF-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.23
Rot. Bonds4

About 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 87052101) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID87052101
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCCCN1C(=O)COc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4O2/c1-21-10-19-20-16(21)14-4-2-3-7-22(14)15(23)9-24-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,2-4,7,9H2,1H3
InChIKeyNPSCAASHHUHSFF-UHFFFAOYSA-N
XLogP2.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 87052101) is 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cn1cnnc1C1CCCCN1C(=O)COc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is NPSCAASHHUHSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-21-10-19-20-16(21)14-4-2-3-7-22(14)15(23)9-24-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,2-4,7,9H2,1H3.
What are the key properties of 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 336.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87052101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).