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

C22H22F2N4O5 — CID 170312535

IUPACN-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide
SMILESC=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)c1ccc(=O)n(C)c1
InChIInChI=1S/C22H22F2N4O5/c1-12(9-25-21(33)22(23,24)15-4-7-18(30)27(3)11-15)8-14-10-28(20(32)13(14)2)16-5-6-17(29)26-19(16)31/h4,7-8,11,16H,1-2,5-6,9-10H2,3H3,(H,25,33)(H,26,29,31)/b14-8-
InChIKeyYQPYOAQTQRNBQB-ZSOIEALJSA-N
MW460.44 g/mol
LogP0.28
Rot. Bonds6

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

N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide (PubChem CID 170312535) has the molecular formula C22H22F2N4O5 and a molecular weight of 460.44 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-(1-methyl-6-oxo-3-pyridinyl)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-(1-methyl-6-oxo-3-pyridinyl)acetamide
PubChem CID170312535
Molecular FormulaC22H22F2N4O5
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC NameN-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide
SMILESC=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)c1ccc(=O)n(C)c1
InChIInChI=1S/C22H22F2N4O5/c1-12(9-25-21(33)22(23,24)15-4-7-18(30)27(3)11-15)8-14-10-28(20(32)13(14)2)16-5-6-17(29)26-19(16)31/h4,7-8,11,16H,1-2,5-6,9-10H2,3H3,(H,25,33)(H,26,29,31)/b14-8-
InChIKeyYQPYOAQTQRNBQB-ZSOIEALJSA-N
XLogP0.28
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(1-methyl-6-oxo-3-pyridinyl)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-(1-methyl-6-oxo-3-pyridinyl)acetamide (CID 170312535) is N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)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-(1-methyl-6-oxo-3-pyridinyl)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-(1-methyl-6-oxo-3-pyridinyl)acetamide is C=C(/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C)CNC(=O)C(F)(F)c1ccc(=O)n(C)c1.
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-(1-methyl-6-oxo-3-pyridinyl)acetamide?
The InChIKey is YQPYOAQTQRNBQB-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H22F2N4O5/c1-12(9-25-21(33)22(23,24)15-4-7-18(30)27(3)11-15)8-14-10-28(20(32)13(14)2)16-5-6-17(29)26-19(16)31/h4,7-8,11,16H,1-2,5-6,9-10H2,3H3,(H,25,33)(H,26,29,31)/b14-8-.
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-(1-methyl-6-oxo-3-pyridinyl)acetamide?
N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide has a molecular weight of 460.44 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1-methyl-6-oxo-3-pyridinyl)acetamide is sourced from PubChem (CID 170312535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).