(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H17F5N2O3S — CID 55704218

IUPAC(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F5N2O3S/c21-17-2-1-3-18(22)16(17)8-9-19(28)26-10-12-27(13-11-26)31(29,30)15-6-4-14(5-7-15)20(23,24)25/h1-9H,10-13H2/b9-8+
InChIKeyHSQLEFJHWKLOMK-CMDGGOBGSA-N
MW460.42 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 55704218) has the molecular formula C20H17F5N2O3S and a molecular weight of 460.42 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID55704218
Molecular FormulaC20H17F5N2O3S
Molecular Weight460.42 g/mol
Exact Mass460.09
IUPAC Name(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F5N2O3S/c21-17-2-1-3-18(22)16(17)8-9-19(28)26-10-12-27(13-11-26)31(29,30)15-6-4-14(5-7-15)20(23,24)25/h1-9H,10-13H2/b9-8+
InChIKeyHSQLEFJHWKLOMK-CMDGGOBGSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4799546
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 55704218) is (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HSQLEFJHWKLOMK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17F5N2O3S/c21-17-2-1-3-18(22)16(17)8-9-19(28)26-10-12-27(13-11-26)31(29,30)15-6-4-14(5-7-15)20(23,24)25/h1-9H,10-13H2/b9-8+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 460.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55704218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).