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

C18H20F3N3OS — CID 16674075

IUPAC1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCSc1ncc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C18H20F3N3OS/c1-26-16-22-10-13(11-23-16)12-24-8-6-17(25,7-9-24)14-2-4-15(5-3-14)18(19,20)21/h2-5,10-11,25H,6-9,12H2,1H3
InChIKeyLKKBRLBEZKOCPL-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.70
Rot. Bonds4

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

1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 16674075) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID16674075
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCSc1ncc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C18H20F3N3OS/c1-26-16-22-10-13(11-23-16)12-24-8-6-17(25,7-9-24)14-2-4-15(5-3-14)18(19,20)21/h2-5,10-11,25H,6-9,12H2,1H3
InChIKeyLKKBRLBEZKOCPL-UHFFFAOYSA-N
XLogP3.70
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 16674075) is 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CSc1ncc(CN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is LKKBRLBEZKOCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-26-16-22-10-13(11-23-16)12-24-8-6-17(25,7-9-24)14-2-4-15(5-3-14)18(19,20)21/h2-5,10-11,25H,6-9,12H2,1H3.
What are the key properties of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 383.44 g/mol, XLogP of 3.70, 4 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-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 16674075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).