2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C25H20F5NO3S — CID 91159378

IUPAC2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C25H20F5NO3S/c26-19-8-4-16(5-9-19)24(17-6-10-20(27)11-7-17)23-15-21(32)12-13-31(23)35(33,34)22-3-1-2-18(14-22)25(28,29)30/h1-11,14,23-24H,12-13,15H2
InChIKeyXWVGEYJXJWXUCZ-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.54
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 91159378) has the molecular formula C25H20F5NO3S and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID91159378
Molecular FormulaC25H20F5NO3S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C25H20F5NO3S/c26-19-8-4-16(5-9-19)24(17-6-10-20(27)11-7-17)23-15-21(32)12-13-31(23)35(33,34)22-3-1-2-18(14-22)25(28,29)30/h1-11,14,23-24H,12-13,15H2
InChIKeyXWVGEYJXJWXUCZ-UHFFFAOYSA-N
XLogP5.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 91159378) is 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is XWVGEYJXJWXUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5NO3S/c26-19-8-4-16(5-9-19)24(17-6-10-20(27)11-7-17)23-15-21(32)12-13-31(23)35(33,34)22-3-1-2-18(14-22)25(28,29)30/h1-11,14,23-24H,12-13,15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 509.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 91159378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).