2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one

C28H29F2NO3S — CID 91333469

IUPAC2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(=O)CC2C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H29F2NO3S/c1-2-3-4-20-5-15-26(16-6-20)35(33,34)31-18-17-25(32)19-27(31)28(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h5-16,27-28H,2-4,17-19H2,1H3
InChIKeyMVWPYAYWJMGGNF-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.86
Rot. Bonds8

About 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one (PubChem CID 91333469) has the molecular formula C28H29F2NO3S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one
PubChem CID91333469
Molecular FormulaC28H29F2NO3S
Molecular Weight497.61 g/mol
Exact Mass497.18
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(=O)CC2C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H29F2NO3S/c1-2-3-4-20-5-15-26(16-6-20)35(33,34)31-18-17-25(32)19-27(31)28(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h5-16,27-28H,2-4,17-19H2,1H3
InChIKeyMVWPYAYWJMGGNF-UHFFFAOYSA-N
XLogP5.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.86
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-(4-butylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one (CID 91333469) is 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one is CCCCc1ccc(S(=O)(=O)N2CCC(=O)CC2C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one?
The InChIKey is MVWPYAYWJMGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO3S/c1-2-3-4-20-5-15-26(16-6-20)35(33,34)31-18-17-25(32)19-27(31)28(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h5-16,27-28H,2-4,17-19H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-(4-butylphenyl)sulfonylpiperidin-4-one has a molecular weight of 497.61 g/mol, XLogP of 5.86, 8 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-(4-butylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 91333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).