(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one

C22H21F4NO4S — CID 58235401

IUPAC(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)cc1)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F4NO4S/c23-18-7-4-16(5-8-18)6-9-19(28)15-31-20-10-12-27(13-11-20)32(29,30)21-3-1-2-17(14-21)22(24,25)26/h1-9,14,20H,10-13,15H2/b9-6+
InChIKeyKIPAEHUSWHCXGZ-RMKNXTFCSA-N
MW471.47 g/mol
LogP4.30
Rot. Bonds7

About (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one

(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one (PubChem CID 58235401) has the molecular formula C22H21F4NO4S and a molecular weight of 471.47 g/mol. Its IUPAC name is (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one
PubChem CID58235401
Molecular FormulaC22H21F4NO4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)cc1)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F4NO4S/c23-18-7-4-16(5-8-18)6-9-19(28)15-31-20-10-12-27(13-11-20)32(29,30)21-3-1-2-17(14-21)22(24,25)26/h1-9,14,20H,10-13,15H2/b9-6+
InChIKeyKIPAEHUSWHCXGZ-RMKNXTFCSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one?
The IUPAC name of (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one (CID 58235401) is (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one?
The canonical SMILES for (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one is O=C(/C=C/c1ccc(F)cc1)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one?
The InChIKey is KIPAEHUSWHCXGZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21F4NO4S/c23-18-7-4-16(5-8-18)6-9-19(28)15-31-20-10-12-27(13-11-20)32(29,30)21-3-1-2-17(14-21)22(24,25)26/h1-9,14,20H,10-13,15H2/b9-6+.
What are the key properties of (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one?
(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one has a molecular weight of 471.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one is sourced from PubChem (CID 58235401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).