4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol

C20H24ClF3N4O2 — CID 90101002

IUPAC4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESCc1ncc(C(O)(CCCl)COc2cccc(C(F)(F)F)n2)c(C2CCNCC2)n1
InChIInChI=1S/C20H24ClF3N4O2/c1-13-26-11-15(18(27-13)14-5-9-25-10-6-14)19(29,7-8-21)12-30-17-4-2-3-16(28-17)20(22,23)24/h2-4,11,14,25,29H,5-10,12H2,1H3
InChIKeyNHGMYSXYULKQBI-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.56
Rot. Bonds7

About 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol

4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (PubChem CID 90101002) has the molecular formula C20H24ClF3N4O2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.

Molecular Properties

Compound Name4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
PubChem CID90101002
Molecular FormulaC20H24ClF3N4O2
Molecular Weight444.89 g/mol
Exact Mass444.15
IUPAC Name4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESCc1ncc(C(O)(CCCl)COc2cccc(C(F)(F)F)n2)c(C2CCNCC2)n1
InChIInChI=1S/C20H24ClF3N4O2/c1-13-26-11-15(18(27-13)14-5-9-25-10-6-14)19(29,7-8-21)12-30-17-4-2-3-16(28-17)20(22,23)24/h2-4,11,14,25,29H,5-10,12H2,1H3
InChIKeyNHGMYSXYULKQBI-UHFFFAOYSA-N
XLogP3.56
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The IUPAC name of 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (CID 90101002) is 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.
What is the SMILES notation for 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The canonical SMILES for 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is Cc1ncc(C(O)(CCCl)COc2cccc(C(F)(F)F)n2)c(C2CCNCC2)n1.
What is the InChIKey of 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The InChIKey is NHGMYSXYULKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O2/c1-13-26-11-15(18(27-13)14-5-9-25-10-6-14)19(29,7-8-21)12-30-17-4-2-3-16(28-17)20(22,23)24/h2-4,11,14,25,29H,5-10,12H2,1H3.
What are the key properties of 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol has a molecular weight of 444.89 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is sourced from PubChem (CID 90101002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).