1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

C22H23F4NO3S — CID 45102637

IUPAC1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)(C1CCN(Cc2ccc(F)cc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F4NO3S/c1-21(2,31(29,30)19-5-3-4-17(12-19)22(24,25)26)16-10-11-27(20(28)13-16)14-15-6-8-18(23)9-7-15/h3-9,12,16H,10-11,13-14H2,1-2H3
InChIKeySUSNBINESDUEDU-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.84
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (PubChem CID 45102637) has the molecular formula C22H23F4NO3S and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
PubChem CID45102637
Molecular FormulaC22H23F4NO3S
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)(C1CCN(Cc2ccc(F)cc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F4NO3S/c1-21(2,31(29,30)19-5-3-4-17(12-19)22(24,25)26)16-10-11-27(20(28)13-16)14-15-6-8-18(23)9-7-15/h3-9,12,16H,10-11,13-14H2,1-2H3
InChIKeySUSNBINESDUEDU-UHFFFAOYSA-N
XLogP4.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (CID 45102637) is 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is CC(C)(C1CCN(Cc2ccc(F)cc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The InChIKey is SUSNBINESDUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3S/c1-21(2,31(29,30)19-5-3-4-17(12-19)22(24,25)26)16-10-11-27(20(28)13-16)14-15-6-8-18(23)9-7-15/h3-9,12,16H,10-11,13-14H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one has a molecular weight of 457.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is sourced from PubChem (CID 45102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).