5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole

C19H16F6N4O2S — CID 1469581

IUPAC5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C19H16F6N4O2S/c20-18(21,22)12-2-1-3-15(10-12)32(30,31)28-8-6-14(7-9-28)29-17-5-4-13(19(23,24)25)11-16(17)26-27-29/h1-5,10-11,14H,6-9H2
InChIKeyWGDBKOLIYVBBCO-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.49
Rot. Bonds3

About 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole

5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole (PubChem CID 1469581) has the molecular formula C19H16F6N4O2S and a molecular weight of 478.42 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole
PubChem CID1469581
Molecular FormulaC19H16F6N4O2S
Molecular Weight478.42 g/mol
Exact Mass478.09
IUPAC Name5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C19H16F6N4O2S/c20-18(21,22)12-2-1-3-15(10-12)32(30,31)28-8-6-14(7-9-28)29-17-5-4-13(19(23,24)25)11-16(17)26-27-29/h1-5,10-11,14H,6-9H2
InChIKeyWGDBKOLIYVBBCO-UHFFFAOYSA-N
XLogP4.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
5-fluoro-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 1469807
5-fluoro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 43814471
4-cyclopropyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]triazole
CID 121190330
thiophen-2-yl-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469592
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole
CID 1469808
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 11548794
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole?
The IUPAC name of 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole (CID 1469581) is 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole.
What is the SMILES notation for 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole?
The canonical SMILES for 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole?
The InChIKey is WGDBKOLIYVBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O2S/c20-18(21,22)12-2-1-3-15(10-12)32(30,31)28-8-6-14(7-9-28)29-17-5-4-13(19(23,24)25)11-16(17)26-27-29/h1-5,10-11,14H,6-9H2.
What are the key properties of 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole?
5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole has a molecular weight of 478.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole is sourced from PubChem (CID 1469581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).