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

C19H19F4NO4S — CID 118434197

IUPAC3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCOc1ncc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F
InChIInChI=1S/C19H19F4NO4S/c1-18(29(25,26)14-5-3-4-13(9-14)19(21,22)23)6-7-28-16(10-18)12-8-15(20)17(27-2)24-11-12/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyATYUVLNLQOBXRW-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.33
Rot. Bonds4

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

3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434197) has the molecular formula C19H19F4NO4S and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434197
Molecular FormulaC19H19F4NO4S
Molecular Weight433.42 g/mol
Exact Mass433.10
IUPAC Name3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCOc1ncc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F
InChIInChI=1S/C19H19F4NO4S/c1-18(29(25,26)14-5-3-4-13(9-14)19(21,22)23)6-7-28-16(10-18)12-8-15(20)17(27-2)24-11-12/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyATYUVLNLQOBXRW-UHFFFAOYSA-N
XLogP4.33
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434197) is 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is COc1ncc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1F.
What is the InChIKey of 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is ATYUVLNLQOBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO4S/c1-18(29(25,26)14-5-3-4-13(9-14)19(21,22)23)6-7-28-16(10-18)12-8-15(20)17(27-2)24-11-12/h3-5,8-9,11,16H,6-7,10H2,1-2H3.
What are the key properties of 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 433.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).