5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one

C19H19F7N2O3S — CID 157079241

IUPAC5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one
SMILESCn1nc(C(F)(F)F)cc1C(=O)CCCC(C)(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F7N2O3S/c1-17(2,32(30,31)13-8-11(18(21,22)23)7-12(20)9-13)6-4-5-15(29)14-10-16(19(24,25)26)27-28(14)3/h7-10H,4-6H2,1-3H3
InChIKeyADIIYGCWUKQWRP-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.20
Rot. Bonds7

About 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one

5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one (PubChem CID 157079241) has the molecular formula C19H19F7N2O3S and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one
PubChem CID157079241
Molecular FormulaC19H19F7N2O3S
Molecular Weight488.43 g/mol
Exact Mass488.10
IUPAC Name5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one
SMILESCn1nc(C(F)(F)F)cc1C(=O)CCCC(C)(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F7N2O3S/c1-17(2,32(30,31)13-8-11(18(21,22)23)7-12(20)9-13)6-4-5-15(29)14-10-16(19(24,25)26)27-28(14)3/h7-10H,4-6H2,1-3H3
InChIKeyADIIYGCWUKQWRP-UHFFFAOYSA-N
XLogP5.20
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one?
The IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one (CID 157079241) is 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one.
What is the SMILES notation for 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one?
The canonical SMILES for 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one is Cn1nc(C(F)(F)F)cc1C(=O)CCCC(C)(C)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one?
The InChIKey is ADIIYGCWUKQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N2O3S/c1-17(2,32(30,31)13-8-11(18(21,22)23)7-12(20)9-13)6-4-5-15(29)14-10-16(19(24,25)26)27-28(14)3/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one?
5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one has a molecular weight of 488.43 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]hexan-1-one is sourced from PubChem (CID 157079241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).