1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone

C26H23F4NO4S — CID 24730959

IUPAC1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
SMILESO=C(CN1CCC(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO4S/c27-21-7-1-20(2-8-21)25(32)17-31-15-13-24(14-16-31)36(33,34)23-11-5-19(6-12-23)18-3-9-22(10-4-18)35-26(28,29)30/h1-12,24H,13-17H2
InChIKeyFJQGAGVPUSHJKK-UHFFFAOYSA-N
MW521.53 g/mol
LogP5.51
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone (PubChem CID 24730959) has the molecular formula C26H23F4NO4S and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
PubChem CID24730959
Molecular FormulaC26H23F4NO4S
Molecular Weight521.53 g/mol
Exact Mass521.13
IUPAC Name1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
SMILESO=C(CN1CCC(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H23F4NO4S/c27-21-7-1-20(2-8-21)25(32)17-31-15-13-24(14-16-31)36(33,34)23-11-5-19(6-12-23)18-3-9-22(10-4-18)35-26(28,29)30/h1-12,24H,13-17H2
InChIKeyFJQGAGVPUSHJKK-UHFFFAOYSA-N
XLogP5.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone (CID 24730959) is 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone is O=C(CN1CCC(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The InChIKey is FJQGAGVPUSHJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4S/c27-21-7-1-20(2-8-21)25(32)17-31-15-13-24(14-16-31)36(33,34)23-11-5-19(6-12-23)18-3-9-22(10-4-18)35-26(28,29)30/h1-12,24H,13-17H2.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone has a molecular weight of 521.53 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 24730959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).