2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone

C21H20F6N2O3S — CID 159296353

IUPAC2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESCC(C)(C1CC(CC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)15-5-3-4-13(11-15)20(22,23)24)14-8-12(9-14)10-17(30)16-6-7-28-18(29-16)21(25,26)27/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyLATPPAJLWGWPBB-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.37
Rot. Bonds6

About 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone

2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone (PubChem CID 159296353) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
PubChem CID159296353
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESCC(C)(C1CC(CC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)15-5-3-4-13(11-15)20(22,23)24)14-8-12(9-14)10-17(30)16-6-7-28-18(29-16)21(25,26)27/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyLATPPAJLWGWPBB-UHFFFAOYSA-N
XLogP5.37
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone (CID 159296353) is 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone is CC(C)(C1CC(CC(=O)c2ccnc(C(F)(F)F)n2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The InChIKey is LATPPAJLWGWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)15-5-3-4-13(11-15)20(22,23)24)14-8-12(9-14)10-17(30)16-6-7-28-18(29-16)21(25,26)27/h3-7,11-12,14H,8-10H2,1-2H3.
What are the key properties of 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone has a molecular weight of 494.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 159296353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).