2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine

C19H19F3N2O3S — CID 71798797

IUPAC2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-7-18(23-14-16)27-17-8-11-24(12-9-17)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,17H,8-9,11-12H2/b13-10+
InChIKeyMDLBGQKRUOUXGX-JLHYYAGUSA-N
MW412.43 g/mol
LogP3.94
Rot. Bonds5

About 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine

2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine (PubChem CID 71798797) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine
PubChem CID71798797
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-7-18(23-14-16)27-17-8-11-24(12-9-17)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,17H,8-9,11-12H2/b13-10+
InChIKeyMDLBGQKRUOUXGX-JLHYYAGUSA-N
XLogP3.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine (CID 71798797) is 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine is O=S(=O)(/C=C/c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine?
The InChIKey is MDLBGQKRUOUXGX-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c20-19(21,22)16-6-7-18(23-14-16)27-17-8-11-24(12-9-17)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,17H,8-9,11-12H2/b13-10+.
What are the key properties of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine?
2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine has a molecular weight of 412.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]oxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 71798797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).