N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide

C24H22F5N3O4S — CID 170311756

IUPACN-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide
SMILESC=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)C1C(=C)CC1=C=CSC(F)(F)F
InChIInChI=1S/C24H22F5N3O4S/c1-12(8-16-11-32(21(35)14(16)3)17-4-5-18(33)31-20(17)34)10-30-22(36)23(25,26)19-13(2)9-15(19)6-7-37-24(27,28)29/h7-8,17,19H,1-5,9-11H2,(H,30,36)(H,31,33,34)/b16-8-
InChIKeySBVUNWAVPMRDIG-PXNMLYILSA-N
MW543.51 g/mol
LogP3.29
Rot. Bonds7

About N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide

N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide (PubChem CID 170311756) has the molecular formula C24H22F5N3O4S and a molecular weight of 543.51 g/mol. Its IUPAC name is N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide
PubChem CID170311756
Molecular FormulaC24H22F5N3O4S
Molecular Weight543.51 g/mol
Exact Mass543.13
IUPAC NameN-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide
SMILESC=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)C1C(=C)CC1=C=CSC(F)(F)F
InChIInChI=1S/C24H22F5N3O4S/c1-12(8-16-11-32(21(35)14(16)3)17-4-5-18(33)31-20(17)34)10-30-22(36)23(25,26)19-13(2)9-15(19)6-7-37-24(27,28)29/h7-8,17,19H,1-5,9-11H2,(H,30,36)(H,31,33,34)/b16-8-
InChIKeySBVUNWAVPMRDIG-PXNMLYILSA-N
XLogP3.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide with MolForge

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Related Compounds

(3Z,4Z)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2,6-trifluoro-3-(2,2,2-trifluoroethylidene)hepta-4,6-dienamide
CID 170311862
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide?
The IUPAC name of N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide (CID 170311756) is N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide.
What is the SMILES notation for N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide?
The canonical SMILES for N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide is C=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)C1C(=C)CC1=C=CSC(F)(F)F.
What is the InChIKey of N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide?
The InChIKey is SBVUNWAVPMRDIG-PXNMLYILSA-N. The full InChI is InChI=1S/C24H22F5N3O4S/c1-12(8-16-11-32(21(35)14(16)3)17-4-5-18(33)31-20(17)34)10-30-22(36)23(25,26)19-13(2)9-15(19)6-7-37-24(27,28)29/h7-8,17,19H,1-5,9-11H2,(H,30,36)(H,31,33,34)/b16-8-.
What are the key properties of N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide?
N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide has a molecular weight of 543.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-[2-methylidene-4-[2-(trifluoromethylsulfanyl)ethenylidene]cyclobutyl]acetamide is sourced from PubChem (CID 170311756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).