1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

C21H22F3NO2 — CID 23723237

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H22F3NO2/c22-17-4-1-3-15(9-17)10-20(27)25-8-2-7-21(13-25,14-26)12-16-5-6-18(23)11-19(16)24/h1,3-6,9,11,26H,2,7-8,10,12-14H2
InChIKeyNZPGLIBQCALNJF-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 23723237) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID23723237
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H22F3NO2/c22-17-4-1-3-15(9-17)10-20(27)25-8-2-7-21(13-25,14-26)12-16-5-6-18(23)11-19(16)24/h1,3-6,9,11,26H,2,7-8,10,12-14H2
InChIKeyNZPGLIBQCALNJF-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 23723237) is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is NZPGLIBQCALNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-17-4-1-3-15(9-17)10-20(27)25-8-2-7-21(13-25,14-26)12-16-5-6-18(23)11-19(16)24/h1,3-6,9,11,26H,2,7-8,10,12-14H2.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 377.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 23723237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).