1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone

C19H19F4N3O2 — CID 118378068

IUPAC1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESCc1ncc(CO)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2(F)F)n1
InChIInChI=1S/C19H19F4N3O2/c1-11-24-8-12(9-27)18(25-11)14-5-6-26(10-19(14,22)23)17(28)7-13-15(20)3-2-4-16(13)21/h2-4,8,14,27H,5-7,9-10H2,1H3
InChIKeyUADASUJTUVSSAC-UHFFFAOYSA-N
MW397.37 g/mol
LogP2.75
Rot. Bonds4

About 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone

1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 118378068) has the molecular formula C19H19F4N3O2 and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID118378068
Molecular FormulaC19H19F4N3O2
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC Name1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESCc1ncc(CO)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2(F)F)n1
InChIInChI=1S/C19H19F4N3O2/c1-11-24-8-12(9-27)18(25-11)14-5-6-26(10-19(14,22)23)17(28)7-13-15(20)3-2-4-16(13)21/h2-4,8,14,27H,5-7,9-10H2,1H3
InChIKeyUADASUJTUVSSAC-UHFFFAOYSA-N
XLogP2.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[1-(2-Ethylbutanoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine
CID 45173372
1-{3-[5-(4-Fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-3-methyl-1-oxo-2-pentanone
CID 45181808

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone (CID 118378068) is 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone is Cc1ncc(CO)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2(F)F)n1.
What is the InChIKey of 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is UADASUJTUVSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2/c1-11-24-8-12(9-27)18(25-11)14-5-6-26(10-19(14,22)23)17(28)7-13-15(20)3-2-4-16(13)21/h2-4,8,14,27H,5-7,9-10H2,1H3.
What are the key properties of 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 397.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 118378068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).