3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C22H22F6N2O6S2 — CID 51042672

IUPAC3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C1CC(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O6S2/c1-20(2,38(34,35)16-6-4-5-15(10-16)36-22(26,27)28)12-7-14(8-12)30-19(31)18-17(37(3,32)33)9-13(11-29-18)21(23,24)25/h4-6,9-12,14H,7-8H2,1-3H3,(H,30,31)
InChIKeyGUWUEQOVANMUHA-UHFFFAOYSA-N
MW588.55 g/mol
LogP4.16
Rot. Bonds7

About 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51042672) has the molecular formula C22H22F6N2O6S2 and a molecular weight of 588.55 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51042672
Molecular FormulaC22H22F6N2O6S2
Molecular Weight588.55 g/mol
Exact Mass588.08
IUPAC Name3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C1CC(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O6S2/c1-20(2,38(34,35)16-6-4-5-15(10-16)36-22(26,27)28)12-7-14(8-12)30-19(31)18-17(37(3,32)33)9-13(11-29-18)21(23,24)25/h4-6,9-12,14H,7-8H2,1-3H3,(H,30,31)
InChIKeyGUWUEQOVANMUHA-UHFFFAOYSA-N
XLogP4.16
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51042672) is 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(C1CC(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GUWUEQOVANMUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O6S2/c1-20(2,38(34,35)16-6-4-5-15(10-16)36-22(26,27)28)12-7-14(8-12)30-19(31)18-17(37(3,32)33)9-13(11-29-18)21(23,24)25/h4-6,9-12,14H,7-8H2,1-3H3,(H,30,31).
What are the key properties of 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51042672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).