3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one

C19H15F7N2O3S — CID 146784820

IUPAC3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H15F7N2O3S/c20-12-7-11(18(21,22)23)8-14(9-12)32(30,31)13-5-10(6-13)1-2-16(29)15-3-4-27-17(28-15)19(24,25)26/h3-4,7-10,13H,1-2,5-6H2
InChIKeyRUOHBMJMNXXNJQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.87
Rot. Bonds6

About 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one

3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one (PubChem CID 146784820) has the molecular formula C19H15F7N2O3S and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
PubChem CID146784820
Molecular FormulaC19H15F7N2O3S
Molecular Weight484.39 g/mol
Exact Mass484.07
IUPAC Name3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H15F7N2O3S/c20-12-7-11(18(21,22)23)8-14(9-12)32(30,31)13-5-10(6-13)1-2-16(29)15-3-4-27-17(28-15)19(24,25)26/h3-4,7-10,13H,1-2,5-6H2
InChIKeyRUOHBMJMNXXNJQ-UHFFFAOYSA-N
XLogP4.87
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The IUPAC name of 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one (CID 146784820) is 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one is O=C(CCC1CC(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The InChIKey is RUOHBMJMNXXNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N2O3S/c20-12-7-11(18(21,22)23)8-14(9-12)32(30,31)13-5-10(6-13)1-2-16(29)15-3-4-27-17(28-15)19(24,25)26/h3-4,7-10,13H,1-2,5-6H2.
What are the key properties of 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one has a molecular weight of 484.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 146784820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).