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

C37H37F8N3O8S2 — CID 118456531

IUPAC2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1.COc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cn1
InChIInChI=1S/C19H18F5NO4S.C18H19F3N2O4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21;1-17(28(24,25)13-5-3-4-12(8-13)18(19,20)21)6-7-27-15(9-17)14-10-23-16(26-2)11-22-14/h2-6,9,11,15,17H,7-8,10H2,1H3;3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyUOTGKDXTEFNCSL-UHFFFAOYSA-N
MW867.83 g/mol
LogP8.37
Rot. Bonds9

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

2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine (PubChem CID 118456531) has the molecular formula C37H37F8N3O8S2 and a molecular weight of 867.83 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine
PubChem CID118456531
Molecular FormulaC37H37F8N3O8S2
Molecular Weight867.83 g/mol
Exact Mass867.19
IUPAC Name2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1.COc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cn1
InChIInChI=1S/C19H18F5NO4S.C18H19F3N2O4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21;1-17(28(24,25)13-5-3-4-12(8-13)18(19,20)21)6-7-27-15(9-17)14-10-23-16(26-2)11-22-14/h2-6,9,11,15,17H,7-8,10H2,1H3;3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyUOTGKDXTEFNCSL-UHFFFAOYSA-N
XLogP8.37
TPSA143.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.83
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine?
The IUPAC name of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine (CID 118456531) is 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine.
What is the SMILES notation for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine?
The canonical SMILES for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(OC(F)F)nc2)C1.COc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cn1.
What is the InChIKey of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine?
The InChIKey is UOTGKDXTEFNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO4S.C18H19F3N2O4S/c1-18(30(26,27)14-4-2-3-13(9-14)19(22,23)24)7-8-28-15(10-18)12-5-6-16(25-11-12)29-17(20)21;1-17(28(24,25)13-5-3-4-12(8-13)18(19,20)21)6-7-27-15(9-17)14-10-23-16(26-2)11-22-14/h2-6,9,11,15,17H,7-8,10H2,1H3;3-5,8,10-11,15H,6-7,9H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine?
2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine has a molecular weight of 867.83 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine;2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazine is sourced from PubChem (CID 118456531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).