3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C20H22F3NO6S2 — CID 118434372

IUPAC3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCOc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3NO6S2/c1-19(32(27,28)14-6-4-5-13(9-14)20(21,22)23)7-8-30-17(11-19)18-16(29-2)10-15(12-24-18)31(3,25)26/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyVUTVBLJOPFDKMX-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.60
Rot. Bonds5

About 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434372) has the molecular formula C20H22F3NO6S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434372
Molecular FormulaC20H22F3NO6S2
Molecular Weight493.53 g/mol
Exact Mass493.08
IUPAC Name3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCOc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3NO6S2/c1-19(32(27,28)14-6-4-5-13(9-14)20(21,22)23)7-8-30-17(11-19)18-16(29-2)10-15(12-24-18)31(3,25)26/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyVUTVBLJOPFDKMX-UHFFFAOYSA-N
XLogP3.60
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434372) is 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is COc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is VUTVBLJOPFDKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO6S2/c1-19(32(27,28)14-6-4-5-13(9-14)20(21,22)23)7-8-30-17(11-19)18-16(29-2)10-15(12-24-18)31(3,25)26/h4-6,9-10,12,17H,7-8,11H2,1-3H3.
What are the key properties of 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 493.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).