6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one

C22H23F6NO5S2 — CID 162590495

IUPAC6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one
SMILESCC(C)(CCCCC(=O)c1ccc(C(F)(F)F)nc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO5S2/c1-20(2,36(33,34)15-8-6-7-14(13-15)21(23,24)25)12-5-4-9-17(30)16-10-11-18(22(26,27)28)29-19(16)35(3,31)32/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyJDLNYSOPVNDORL-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.52
Rot. Bonds9

About 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one

6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one (PubChem CID 162590495) has the molecular formula C22H23F6NO5S2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one.

Molecular Properties

Compound Name6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one
PubChem CID162590495
Molecular FormulaC22H23F6NO5S2
Molecular Weight559.55 g/mol
Exact Mass559.09
IUPAC Name6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one
SMILESCC(C)(CCCCC(=O)c1ccc(C(F)(F)F)nc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO5S2/c1-20(2,36(33,34)15-8-6-7-14(13-15)21(23,24)25)12-5-4-9-17(30)16-10-11-18(22(26,27)28)29-19(16)35(3,31)32/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyJDLNYSOPVNDORL-UHFFFAOYSA-N
XLogP5.52
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one?
The IUPAC name of 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one (CID 162590495) is 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one.
What is the SMILES notation for 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one?
The canonical SMILES for 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one is CC(C)(CCCCC(=O)c1ccc(C(F)(F)F)nc1S(C)(=O)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one?
The InChIKey is JDLNYSOPVNDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO5S2/c1-20(2,36(33,34)15-8-6-7-14(13-15)21(23,24)25)12-5-4-9-17(30)16-10-11-18(22(26,27)28)29-19(16)35(3,31)32/h6-8,10-11,13H,4-5,9,12H2,1-3H3.
What are the key properties of 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one?
6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one has a molecular weight of 559.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-methylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]sulfonylheptan-1-one is sourced from PubChem (CID 162590495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).