2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

C18H20F3NO4S — CID 18797558

IUPAC2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOC(C)(C)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20F3NO4S/c1-17(2,25-3)11-26-16-15(9-13(10-22-16)18(19,20)21)12-6-5-7-14(8-12)27(4,23)24/h5-10H,11H2,1-4H3
InChIKeyVXLKDSQMGKZCSI-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.97
Rot. Bonds6

About 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 18797558) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID18797558
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOC(C)(C)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20F3NO4S/c1-17(2,25-3)11-26-16-15(9-13(10-22-16)18(19,20)21)12-6-5-7-14(8-12)27(4,23)24/h5-10H,11H2,1-4H3
InChIKeyVXLKDSQMGKZCSI-UHFFFAOYSA-N
XLogP3.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (CID 18797558) is 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is COC(C)(C)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is VXLKDSQMGKZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-17(2,25-3)11-26-16-15(9-13(10-22-16)18(19,20)21)12-6-5-7-14(8-12)27(4,23)24/h5-10H,11H2,1-4H3.
What are the key properties of 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 403.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-methylpropoxy)-3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18797558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).