1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C20H22F3N3O2S — CID 42243837

IUPAC1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)5-9-26(10-6-19)17(28)13-29-18-24-7-2-8-25-18/h1-4,7-8,11,27H,5-6,9-10,12-14H2
InChIKeyUEOIZUIEUXTNKL-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 42243837) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID42243837
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)5-9-26(10-6-19)17(28)13-29-18-24-7-2-8-25-18/h1-4,7-8,11,27H,5-6,9-10,12-14H2
InChIKeyUEOIZUIEUXTNKL-UHFFFAOYSA-N
XLogP3.43
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 42243837) is 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is UEOIZUIEUXTNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)5-9-26(10-6-19)17(28)13-29-18-24-7-2-8-25-18/h1-4,7-8,11,27H,5-6,9-10,12-14H2.
What are the key properties of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 425.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 42243837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).