6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide

C20H18F6N2O4S — CID 88932974

IUPAC6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)11-32-17-5-4-13(10-27-17)18(29)28-9-12-6-16(7-12)33(30,31)15-3-1-2-14(8-15)20(24,25)26/h1-5,8,10,12,16H,6-7,9,11H2,(H,28,29)
InChIKeyCQVRIQUKJLWZAD-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.02
Rot. Bonds7

About 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide

6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide (PubChem CID 88932974) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide
PubChem CID88932974
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)11-32-17-5-4-13(10-27-17)18(29)28-9-12-6-16(7-12)33(30,31)15-3-1-2-14(8-15)20(24,25)26/h1-5,8,10,12,16H,6-7,9,11H2,(H,28,29)
InChIKeyCQVRIQUKJLWZAD-UHFFFAOYSA-N
XLogP4.02
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide (CID 88932974) is 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide is O=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide?
The InChIKey is CQVRIQUKJLWZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c21-19(22,23)11-32-17-5-4-13(10-27-17)18(29)28-9-12-6-16(7-12)33(30,31)15-3-1-2-14(8-15)20(24,25)26/h1-5,8,10,12,16H,6-7,9,11H2,(H,28,29).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide?
6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide has a molecular weight of 496.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 88932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).