[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C20H24F3N3OS — CID 29180889

IUPAC[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCSc1ncc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H24F3N3OS/c1-28-18-24-11-15(12-25-18)13-26-8-6-19(14-27,7-9-26)10-16-4-2-3-5-17(16)20(21,22)23/h2-5,11-12,27H,6-10,13-14H2,1H3
InChIKeyFWAHZUJRVSHNNB-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.03
Rot. Bonds6

About [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 29180889) has the molecular formula C20H24F3N3OS and a molecular weight of 411.49 g/mol. Its IUPAC name is [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID29180889
Molecular FormulaC20H24F3N3OS
Molecular Weight411.49 g/mol
Exact Mass411.16
IUPAC Name[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCSc1ncc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H24F3N3OS/c1-28-18-24-11-15(12-25-18)13-26-8-6-19(14-27,7-9-26)10-16-4-2-3-5-17(16)20(21,22)23/h2-5,11-12,27H,6-10,13-14H2,1H3
InChIKeyFWAHZUJRVSHNNB-UHFFFAOYSA-N
XLogP4.03
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

[1-{[2-(3-Methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16191448
[1-{[2-(2-Methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16189183
(3-(2-Methylbenzyl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
CID 16190933
4-{[2-(Methylthio)-5-pyrimidinyl]methyl}-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45169939
{1-(5,6-Dimethylpyrimidin-4-yl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol
CID 56758079
[1-(2-Aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 56755545
[1-(5-Isopropylpyrimidin-4-yl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 56739359
2-Methoxy-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]pyrimidine
CID 56865707
1-[(2-Methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 16674075
{1-[(2-Pyrimidinylthio)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42243837
{1-{[2-(2-Methylphenyl)-5-pyrimidinyl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42527769
2-(1-(2-Fluorobenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 45175826

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 29180889) is [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is CSc1ncc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is FWAHZUJRVSHNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3OS/c1-28-18-24-11-15(12-25-18)13-26-8-6-19(14-27,7-9-26)10-16-4-2-3-5-17(16)20(21,22)23/h2-5,11-12,27H,6-10,13-14H2,1H3.
What are the key properties of [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 411.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 29180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).