(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one

C27H26F4N2O3S — CID 171835359

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one
SMILESCS(=O)C1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C27H26F4N2O3S/c1-37(36)21-6-8-32(16-21)9-7-26(34)33-14-19(10-17-2-4-22(28)24(30)12-17)27(35)20(15-33)11-18-3-5-23(29)25(31)13-18/h2-5,10-13,21H,6-9,14-16H2,1H3/b19-10+,20-11+
InChIKeyKJLVDBIVXAZVTG-ROUMAOROSA-N
MW534.58 g/mol
LogP3.96
Rot. Bonds6

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one (PubChem CID 171835359) has the molecular formula C27H26F4N2O3S and a molecular weight of 534.58 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one
PubChem CID171835359
Molecular FormulaC27H26F4N2O3S
Molecular Weight534.58 g/mol
Exact Mass534.16
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one
SMILESCS(=O)C1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C27H26F4N2O3S/c1-37(36)21-6-8-32(16-21)9-7-26(34)33-14-19(10-17-2-4-22(28)24(30)12-17)27(35)20(15-33)11-18-3-5-23(29)25(31)13-18/h2-5,10-13,21H,6-9,14-16H2,1H3/b19-10+,20-11+
InChIKeyKJLVDBIVXAZVTG-ROUMAOROSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.96
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)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127031567
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127032825
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032827
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032826
[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
CID 127032828
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034019
(5Z)-5-benzylidene-2-(3-fluorophenyl)-3-(3-piperidin-1-ylpropyl)-1,3-thiazolidin-4-one
CID 18677230
5-Benzylidene-2-(3-fluorophenyl)-3-(3-piperidin-1-ylpropyl)-1,3-thiazolidin-4-one
CID 88118719
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
CID 139371664
(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139371718
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 139371737

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one (CID 171835359) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one is CS(=O)C1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one?
The InChIKey is KJLVDBIVXAZVTG-ROUMAOROSA-N. The full InChI is InChI=1S/C27H26F4N2O3S/c1-37(36)21-6-8-32(16-21)9-7-26(34)33-14-19(10-17-2-4-22(28)24(30)12-17)27(35)20(15-33)11-18-3-5-23(29)25(31)13-18/h2-5,10-13,21H,6-9,14-16H2,1H3/b19-10+,20-11+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one has a molecular weight of 534.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one is sourced from PubChem (CID 171835359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).