3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine

C26H29F3N2O3S — CID 161034029

IUPAC3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(C)nc2C)C1.c1ccncc1
InChIInChI=1S/C21H24F3NO3S.C5H5N/c1-4-20(29(26,27)17-7-5-6-16(12-17)21(22,23)24)10-11-28-19(13-20)18-9-8-14(2)25-15(18)3;1-2-4-6-5-3-1/h5-9,12,19H,4,10-11,13H2,1-3H3;1-5H
InChIKeyUAAADQYQBCNVRI-UHFFFAOYSA-N
MW506.59 g/mol
LogP6.27
Rot. Bonds4

About 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine

3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine (PubChem CID 161034029) has the molecular formula C26H29F3N2O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine.

Molecular Properties

Compound Name3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine
PubChem CID161034029
Molecular FormulaC26H29F3N2O3S
Molecular Weight506.59 g/mol
Exact Mass506.19
IUPAC Name3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(C)nc2C)C1.c1ccncc1
InChIInChI=1S/C21H24F3NO3S.C5H5N/c1-4-20(29(26,27)17-7-5-6-16(12-17)21(22,23)24)10-11-28-19(13-20)18-9-8-14(2)25-15(18)3;1-2-4-6-5-3-1/h5-9,12,19H,4,10-11,13H2,1-3H3;1-5H
InChIKeyUAAADQYQBCNVRI-UHFFFAOYSA-N
XLogP6.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 118434380
5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
CID 118434450
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 118434249
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
2-cyclopropyl-5-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-1,3,4-oxadiazole
CID 118445043
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine?
The IUPAC name of 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine (CID 161034029) is 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine.
What is the SMILES notation for 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine?
The canonical SMILES for 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(C)nc2C)C1.c1ccncc1.
What is the InChIKey of 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine?
The InChIKey is UAAADQYQBCNVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3S.C5H5N/c1-4-20(29(26,27)17-7-5-6-16(12-17)21(22,23)24)10-11-28-19(13-20)18-9-8-14(2)25-15(18)3;1-2-4-6-5-3-1/h5-9,12,19H,4,10-11,13H2,1-3H3;1-5H.
What are the key properties of 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine?
3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine has a molecular weight of 506.59 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,6-dimethylpyridine;pyridine is sourced from PubChem (CID 161034029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).