2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C24H24F3N3O3S — CID 59177746

IUPAC2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)cc2)cc1
InChIInChI=1S/C24H24F3N3O3S/c1-34(31,32)21-8-4-19(5-9-21)18-2-6-20(7-3-18)33-16-17-11-14-30(15-12-17)23-28-13-10-22(29-23)24(25,26)27/h2-10,13,17H,11-12,14-16H2,1H3
InChIKeyOGSJYGKAUMZTGA-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 59177746) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID59177746
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)cc2)cc1
InChIInChI=1S/C24H24F3N3O3S/c1-34(31,32)21-8-4-19(5-9-21)18-2-6-20(7-3-18)33-16-17-11-14-30(15-12-17)23-28-13-10-22(29-23)24(25,26)27/h2-10,13,17H,11-12,14-16H2,1H3
InChIKeyOGSJYGKAUMZTGA-UHFFFAOYSA-N
XLogP4.86
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 59177746) is 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is OGSJYGKAUMZTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-34(31,32)21-8-4-19(5-9-21)18-2-6-20(7-3-18)33-16-17-11-14-30(15-12-17)23-28-13-10-22(29-23)24(25,26)27/h2-10,13,17H,11-12,14-16H2,1H3.
What are the key properties of 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 491.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 59177746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).