1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C19H23F2N3O — CID 45214471

IUPAC1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1
InChIInChI=1S/C19H23F2N3O/c1-14-9-11-24(22-14)13-19(25)23-10-3-4-15(12-23)7-8-16-17(20)5-2-6-18(16)21/h2,5-6,9,11,15H,3-4,7-8,10,12-13H2,1H3
InChIKeyYBZQHUSYYKPVAL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 45214471) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID45214471
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1
InChIInChI=1S/C19H23F2N3O/c1-14-9-11-24(22-14)13-19(25)23-10-3-4-15(12-23)7-8-16-17(20)5-2-6-18(16)21/h2,5-6,9,11,15H,3-4,7-8,10,12-13H2,1H3
InChIKeyYBZQHUSYYKPVAL-UHFFFAOYSA-N
XLogP3.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 45214471) is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1.
What is the InChIKey of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is YBZQHUSYYKPVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-14-9-11-24(22-14)13-19(25)23-10-3-4-15(12-23)7-8-16-17(20)5-2-6-18(16)21/h2,5-6,9,11,15H,3-4,7-8,10,12-13H2,1H3.
What are the key properties of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 347.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 45214471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).