2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone

C20H23F2N3O2 — CID 90102386

IUPAC2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1ncc(C(C)O)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C20H23F2N3O2/c1-12(26)16-11-23-13(2)24-20(16)14-6-8-25(9-7-14)19(27)10-15-17(21)4-3-5-18(15)22/h3-5,11-12,14,26H,6-10H2,1-2H3
InChIKeyJXIIQCHIBMRBGN-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.07
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 90102386) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID90102386
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1ncc(C(C)O)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C20H23F2N3O2/c1-12(26)16-11-23-13(2)24-20(16)14-6-8-25(9-7-14)19(27)10-15-17(21)4-3-5-18(15)22/h3-5,11-12,14,26H,6-10H2,1-2H3
InChIKeyJXIIQCHIBMRBGN-UHFFFAOYSA-N
XLogP3.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetamide
CID 162379804
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propan-2-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetamide
CID 168923872
4-{1-[(3-Fluorophenyl)acetyl]piperidin-3-yl}-2-(3-methylphenyl)pyrimidine
CID 53137593
Cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
2-Ethyl-1-{3-[2-(4-fluorophenyl)pyrimidin-4-YL]piperidin-1-YL}butan-1-one
CID 53137663
1-[3-[2-(4-Fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53137677
Cyclohexyl{3-[2-(3-fluorophenyl)-4-pyrimidinyl]piperidino}methanone
CID 53137683
2-(3-Fluorophenyl)-4-{1-[(3-fluorophenyl)acetyl]piperidin-3-yl}pyrimidine
CID 53137694
1-{3-[2-(3-Fluorophenyl)-4-pyrimidinyl]piperidino}-1-butanone
CID 53137705
1-[2-(4-Fluorophenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-6-YL]-2-phenylbutan-1-one
CID 53147026
6-(3-Cyclopentylpropanoyl)-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 53147035
2-(4-Fluorophenyl)-1-[2-(4-fluorophenyl)-7,8-dihydropyrido[4,3-D]pyrimidin-6(5H)-YL]-1-ethanone
CID 53147058

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone (CID 90102386) is 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1ncc(C(C)O)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is JXIIQCHIBMRBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12(26)16-11-23-13(2)24-20(16)14-6-8-25(9-7-14)19(27)10-15-17(21)4-3-5-18(15)22/h3-5,11-12,14,26H,6-10H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 375.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90102386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).