1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole

C18H17F3N4O2S — CID 23607742

IUPAC1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC(n2nnc3ccccc32)C1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-5-3-7-15(11-13)28(26,27)24-10-4-6-14(12-24)25-17-9-2-1-8-16(17)22-23-25/h1-3,5,7-9,11,14H,4,6,10,12H2
InChIKeyXJLPXKKDYCJBIF-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.48
Rot. Bonds3

About 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole

1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole (PubChem CID 23607742) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole
PubChem CID23607742
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC(n2nnc3ccccc32)C1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-5-3-7-15(11-13)28(26,27)24-10-4-6-14(12-24)25-17-9-2-1-8-16(17)22-23-25/h1-3,5,7-9,11,14H,4,6,10,12H2
InChIKeyXJLPXKKDYCJBIF-UHFFFAOYSA-N
XLogP3.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole (CID 23607742) is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC(n2nnc3ccccc32)C1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole?
The InChIKey is XJLPXKKDYCJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)13-5-3-7-15(11-13)28(26,27)24-10-4-6-14(12-24)25-17-9-2-1-8-16(17)22-23-25/h1-3,5,7-9,11,14H,4,6,10,12H2.
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole?
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole has a molecular weight of 410.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]benzotriazole is sourced from PubChem (CID 23607742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).