(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C26H27F5N2O3S — CID 158305862

IUPAC(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F
InChIInChI=1S/C26H27F5N2O3S/c1-17-11-18(5-7-23(17)27)12-20-15-33(37(35,36)10-4-9-32(2)3)16-21(25(20)34)13-19-6-8-24(28)22(14-19)26(29,30)31/h5-8,11-14H,4,9-10,15-16H2,1-3H3/b20-12+,21-13+
InChIKeyQERXJHGBZCYNID-ZIOPAAQOSA-N
MW542.57 g/mol
LogP4.93
Rot. Bonds7

About (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 158305862) has the molecular formula C26H27F5N2O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID158305862
Molecular FormulaC26H27F5N2O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC Name(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F
InChIInChI=1S/C26H27F5N2O3S/c1-17-11-18(5-7-23(17)27)12-20-15-33(37(35,36)10-4-9-32(2)3)16-21(25(20)34)13-19-6-8-24(28)22(14-19)26(29,30)31/h5-8,11-14H,4,9-10,15-16H2,1-3H3/b20-12+,21-13+
InChIKeyQERXJHGBZCYNID-ZIOPAAQOSA-N
XLogP4.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 145955155
(3E,5E)-1-methyl-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 145957452
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 162646307
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 162647916
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 162648188
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 162649170
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 162655854
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 162659148
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 162675197
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 71721526
(3E,5E)-3,5-bis[(2,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 122396742

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 158305862) is (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is Cc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F.
What is the InChIKey of (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is QERXJHGBZCYNID-ZIOPAAQOSA-N. The full InChI is InChI=1S/C26H27F5N2O3S/c1-17-11-18(5-7-23(17)27)12-20-15-33(37(35,36)10-4-9-32(2)3)16-21(25(20)34)13-19-6-8-24(28)22(14-19)26(29,30)31/h5-8,11-14H,4,9-10,15-16H2,1-3H3/b20-12+,21-13+.
What are the key properties of (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 542.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 158305862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).