(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one

C28H27F5N2O3S — CID 159576664

IUPAC(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
SMILESC#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(C)c2)C(=O)/C(=C/c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C28H27F5N2O3S/c1-4-10-34(3)11-5-12-39(37,38)35-17-22(14-20-6-8-25(29)19(2)13-20)27(36)23(18-35)15-21-7-9-26(30)24(16-21)28(31,32)33/h1,6-9,13-16H,5,10-12,17-18H2,2-3H3/b22-14+,23-15+
InChIKeyMIMLHSNUYZTDBY-HOFJZWJUSA-N
MW566.59 g/mol
LogP4.93
Rot. Bonds8

About (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one

(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one (PubChem CID 159576664) has the molecular formula C28H27F5N2O3S and a molecular weight of 566.59 g/mol. Its IUPAC name is (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
PubChem CID159576664
Molecular FormulaC28H27F5N2O3S
Molecular Weight566.59 g/mol
Exact Mass566.17
IUPAC Name(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
SMILESC#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(C)c2)C(=O)/C(=C/c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C28H27F5N2O3S/c1-4-10-34(3)11-5-12-39(37,38)35-17-22(14-20-6-8-25(29)19(2)13-20)27(36)23(18-35)15-21-7-9-26(30)24(16-21)28(31,32)33/h1,6-9,13-16H,5,10-12,17-18H2,2-3H3/b22-14+,23-15+
InChIKeyMIMLHSNUYZTDBY-HOFJZWJUSA-N
XLogP4.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139371682
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
CID 139371770
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
CID 139371772
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371902
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371905
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371941
(3Z,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139372004
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
CID 139372019
(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378352
(3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378530
(3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378531
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
CID 139378532

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one (CID 159576664) is (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one is C#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(C)c2)C(=O)/C(=C/c2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?
The InChIKey is MIMLHSNUYZTDBY-HOFJZWJUSA-N. The full InChI is InChI=1S/C28H27F5N2O3S/c1-4-10-34(3)11-5-12-39(37,38)35-17-22(14-20-6-8-25(29)19(2)13-20)27(36)23(18-35)15-21-7-9-26(30)24(16-21)28(31,32)33/h1,6-9,13-16H,5,10-12,17-18H2,2-3H3/b22-14+,23-15+.
What are the key properties of (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?
(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one has a molecular weight of 566.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one is sourced from PubChem (CID 159576664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).