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

C19H16F6N2O3S — CID 159300000

IUPAC3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H16F6N2O3S/c20-18(21,22)12-2-1-3-13(10-12)31(29,30)14-8-11(9-14)4-5-16(28)15-6-7-26-17(27-15)19(23,24)25/h1-3,6-7,10-11,14H,4-5,8-9H2
InChIKeyLBFDNELXELFCKY-UHFFFAOYSA-N
MW466.40 g/mol
LogP4.73
Rot. Bonds6

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

3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one (PubChem CID 159300000) has the molecular formula C19H16F6N2O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
PubChem CID159300000
Molecular FormulaC19H16F6N2O3S
Molecular Weight466.40 g/mol
Exact Mass466.08
IUPAC Name3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
SMILESO=C(CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C19H16F6N2O3S/c20-18(21,22)12-2-1-3-13(10-12)31(29,30)14-8-11(9-14)4-5-16(28)15-6-7-26-17(27-15)19(23,24)25/h1-3,6-7,10-11,14H,4-5,8-9H2
InChIKeyLBFDNELXELFCKY-UHFFFAOYSA-N
XLogP4.73
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one (CID 159300000) is 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one is O=C(CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
The InChIKey is LBFDNELXELFCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O3S/c20-18(21,22)12-2-1-3-13(10-12)31(29,30)14-8-11(9-14)4-5-16(28)15-6-7-26-17(27-15)19(23,24)25/h1-3,6-7,10-11,14H,4-5,8-9H2.
What are the key properties of 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one?
3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one has a molecular weight of 466.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 159300000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).