[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride

C14H18ClF2N3O3 — CID 90100498

IUPAC[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride
SMILESCC(=O)OCC(=O)c1cnc(C)nc1C1CCNCC1(F)F.Cl
InChIInChI=1S/C14H17F2N3O3.ClH/c1-8-18-5-10(12(21)6-22-9(2)20)13(19-8)11-3-4-17-7-14(11,15)16;/h5,11,17H,3-4,6-7H2,1-2H3;1H
InChIKeyPGKLTXIJZZGWEW-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.66
Rot. Bonds4

About [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride

[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride (PubChem CID 90100498) has the molecular formula C14H18ClF2N3O3 and a molecular weight of 349.77 g/mol. Its IUPAC name is [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride.

Molecular Properties

Compound Name[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride
PubChem CID90100498
Molecular FormulaC14H18ClF2N3O3
Molecular Weight349.77 g/mol
Exact Mass349.10
IUPAC Name[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride
SMILESCC(=O)OCC(=O)c1cnc(C)nc1C1CCNCC1(F)F.Cl
InChIInChI=1S/C14H17F2N3O3.ClH/c1-8-18-5-10(12(21)6-22-9(2)20)13(19-8)11-3-4-17-7-14(11,15)16;/h5,11,17H,3-4,6-7H2,1-2H3;1H
InChIKeyPGKLTXIJZZGWEW-UHFFFAOYSA-N
XLogP1.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride?
The IUPAC name of [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride (CID 90100498) is [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride.
What is the SMILES notation for [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride?
The canonical SMILES for [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride is CC(=O)OCC(=O)c1cnc(C)nc1C1CCNCC1(F)F.Cl.
What is the InChIKey of [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride?
The InChIKey is PGKLTXIJZZGWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3.ClH/c1-8-18-5-10(12(21)6-22-9(2)20)13(19-8)11-3-4-17-7-14(11,15)16;/h5,11,17H,3-4,6-7H2,1-2H3;1H.
What are the key properties of [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride?
[2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride has a molecular weight of 349.77 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl] acetate;hydrochloride is sourced from PubChem (CID 90100498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).