2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C23H28F3N3O2S — CID 54585809

IUPAC2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1
InChIInChI=1S/C23H28F3N3O2S/c1-32(30,31)21-5-3-20(4-6-21)28-12-8-17(9-13-28)18-10-14-29(15-11-18)22-7-2-19(16-27-22)23(24,25)26/h2-7,16-18H,8-15H2,1H3
InChIKeyUUMPPUAHNVJXCJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.64
Rot. Bonds4

About 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 54585809) has the molecular formula C23H28F3N3O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID54585809
Molecular FormulaC23H28F3N3O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1
InChIInChI=1S/C23H28F3N3O2S/c1-32(30,31)21-5-3-20(4-6-21)28-12-8-17(9-13-28)18-10-14-29(15-11-18)22-7-2-19(16-27-22)23(24,25)26/h2-7,16-18H,8-15H2,1H3
InChIKeyUUMPPUAHNVJXCJ-UHFFFAOYSA-N
XLogP4.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 54585809) is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is UUMPPUAHNVJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2S/c1-32(30,31)21-5-3-20(4-6-21)28-12-8-17(9-13-28)18-10-14-29(15-11-18)22-7-2-19(16-27-22)23(24,25)26/h2-7,16-18H,8-15H2,1H3.
What are the key properties of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 467.56 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 54585809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).