3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C20H20F6N2O5S2 — CID 51039873

IUPAC3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CCNC(=O)c1ncc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-12(9-14)19(21,22)23)7-8-27-17(29)16-15(34(3,30)31)10-13(11-28-16)20(24,25)26/h4-6,9-11H,7-8H2,1-3H3,(H,27,29)
InChIKeyFUIBSVIUWOCIDP-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.90
Rot. Bonds7

About 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51039873) has the molecular formula C20H20F6N2O5S2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51039873
Molecular FormulaC20H20F6N2O5S2
Molecular Weight546.51 g/mol
Exact Mass546.07
IUPAC Name3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CCNC(=O)c1ncc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-12(9-14)19(21,22)23)7-8-27-17(29)16-15(34(3,30)31)10-13(11-28-16)20(24,25)26/h4-6,9-11H,7-8H2,1-3H3,(H,27,29)
InChIKeyFUIBSVIUWOCIDP-UHFFFAOYSA-N
XLogP3.90
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51039873) is 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(CCNC(=O)c1ncc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FUIBSVIUWOCIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-12(9-14)19(21,22)23)7-8-27-17(29)16-15(34(3,30)31)10-13(11-28-16)20(24,25)26/h4-6,9-11H,7-8H2,1-3H3,(H,27,29).
What are the key properties of 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).