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

C20H22F3NO5S2 — CID 118434273

IUPAC3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3NO5S2/c1-13-9-16(30(3,25)26)12-24-18(13)17-11-19(2,7-8-29-17)31(27,28)15-6-4-5-14(10-15)20(21,22)23/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyYQCKSLOAWFJQQO-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.90
Rot. Bonds4

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

3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434273) has the molecular formula C20H22F3NO5S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434273
Molecular FormulaC20H22F3NO5S2
Molecular Weight477.53 g/mol
Exact Mass477.09
IUPAC Name3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3NO5S2/c1-13-9-16(30(3,25)26)12-24-18(13)17-11-19(2,7-8-29-17)31(27,28)15-6-4-5-14(10-15)20(21,22)23/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyYQCKSLOAWFJQQO-UHFFFAOYSA-N
XLogP3.90
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434273) is 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is Cc1cc(S(C)(=O)=O)cnc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is YQCKSLOAWFJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5S2/c1-13-9-16(30(3,25)26)12-24-18(13)17-11-19(2,7-8-29-17)31(27,28)15-6-4-5-14(10-15)20(21,22)23/h4-6,9-10,12,17H,7-8,11H2,1-3H3.
What are the key properties of 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 477.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).