1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine

C22H28F3N5O3S — CID 25254705

IUPAC1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)CC1
InChIInChI=1S/C22H28F3N5O3S/c1-34(31,32)30-12-10-29(11-13-30)21-5-3-19(15-27-21)33-16-17-6-8-28(9-7-17)20-4-2-18(14-26-20)22(23,24)25/h2-5,14-15,17H,6-13,16H2,1H3
InChIKeyGYPAJADRGIANLI-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.87
Rot. Bonds6

About 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine

1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine (PubChem CID 25254705) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine
PubChem CID25254705
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)CC1
InChIInChI=1S/C22H28F3N5O3S/c1-34(31,32)30-12-10-29(11-13-30)21-5-3-19(15-27-21)33-16-17-6-8-28(9-7-17)20-4-2-18(14-26-20)22(23,24)25/h2-5,14-15,17H,6-13,16H2,1H3
InChIKeyGYPAJADRGIANLI-UHFFFAOYSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine (CID 25254705) is 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine is CS(=O)(=O)N1CCN(c2ccc(OCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine?
The InChIKey is GYPAJADRGIANLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-34(31,32)30-12-10-29(11-13-30)21-5-3-19(15-27-21)33-16-17-6-8-28(9-7-17)20-4-2-18(14-26-20)22(23,24)25/h2-5,14-15,17H,6-13,16H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine?
1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine has a molecular weight of 499.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]-2-pyridinyl]piperazine is sourced from PubChem (CID 25254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).