(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one

C25H22F4N2O2 — CID 139371808

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
SMILESCN1CCC(C(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C25H22F4N2O2/c1-30-7-6-17(12-30)25(33)31-13-18(8-15-2-4-20(26)22(28)10-15)24(32)19(14-31)9-16-3-5-21(27)23(29)11-16/h2-5,8-11,17H,6-7,12-14H2,1H3/b18-8+,19-9+
InChIKeyPUVPBSSUOFTWPS-GCBPPVMSSA-N
MW458.46 g/mol
LogP4.07
Rot. Bonds3

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one (PubChem CID 139371808) has the molecular formula C25H22F4N2O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
PubChem CID139371808
Molecular FormulaC25H22F4N2O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
SMILESCN1CCC(C(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C25H22F4N2O2/c1-30-7-6-17(12-30)25(33)31-13-18(8-15-2-4-20(26)22(28)10-15)24(32)19(14-31)9-16-3-5-21(27)23(29)11-16/h2-5,8-11,17H,6-7,12-14H2,1H3/b18-8+,19-9+
InChIKeyPUVPBSSUOFTWPS-GCBPPVMSSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
CID 163751118
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
CID 166866884
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
CID 163755394
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378319
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
4,4-dimethyl-1-(1-methylpyrrolidine-3-carbonyl)piperidin-3-one
CID 115276800
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
CID 139371629
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 96580820
(1-benzoylpyrrolidin-3-yl)-(5,6-difluoro-1,3-dihydroisoindol-2-yl)methanone
CID 167990894
1-(3,4-difluorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)azetidine-3-carboxamide
CID 90513583
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
CID 171835395

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one (CID 139371808) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one is CN1CCC(C(=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-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one?
The InChIKey is PUVPBSSUOFTWPS-GCBPPVMSSA-N. The full InChI is InChI=1S/C25H22F4N2O2/c1-30-7-6-17(12-30)25(33)31-13-18(8-15-2-4-20(26)22(28)10-15)24(32)19(14-31)9-16-3-5-21(27)23(29)11-16/h2-5,8-11,17H,6-7,12-14H2,1H3/b18-8+,19-9+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one has a molecular weight of 458.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one is sourced from PubChem (CID 139371808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).