3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C22H22F6N2O5S2 — CID 51042253

IUPAC3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F6N2O5S2/c1-20(30-19(31)18-17(36(2,32)33)11-14(12-29-18)22(26,27)28)8-6-15(7-9-20)37(34,35)16-5-3-4-13(10-16)21(23,24)25/h3-5,10-12,15H,6-9H2,1-2H3,(H,30,31)
InChIKeyXOFYFPUMSOPCES-UHFFFAOYSA-N
MW572.55 g/mol
LogP4.43
Rot. Bonds5

About 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51042253) has the molecular formula C22H22F6N2O5S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51042253
Molecular FormulaC22H22F6N2O5S2
Molecular Weight572.55 g/mol
Exact Mass572.09
IUPAC Name3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F6N2O5S2/c1-20(30-19(31)18-17(36(2,32)33)11-14(12-29-18)22(26,27)28)8-6-15(7-9-20)37(34,35)16-5-3-4-13(10-16)21(23,24)25/h3-5,10-12,15H,6-9H2,1-2H3,(H,30,31)
InChIKeyXOFYFPUMSOPCES-UHFFFAOYSA-N
XLogP4.43
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51042253) is 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CC1(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XOFYFPUMSOPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O5S2/c1-20(30-19(31)18-17(36(2,32)33)11-14(12-29-18)22(26,27)28)8-6-15(7-9-20)37(34,35)16-5-3-4-13(10-16)21(23,24)25/h3-5,10-12,15H,6-9H2,1-2H3,(H,30,31).
What are the key properties of 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51042253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).