N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H26FN3O4 — CID 108706486

IUPACN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26FN3O4/c1-16-15-19(7-14-23(16)29)26(34)24-25(18-5-10-21(11-6-18)31(3)4)32(28(36)27(24)35)22-12-8-20(9-13-22)30-17(2)33/h5-15,25,34H,1-4H3,(H,30,33)/b26-24-
InChIKeyCBBVIZBDBHFLHW-LCUIJRPUSA-N
MW487.53 g/mol
LogP4.78
Rot. Bonds5

About N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108706486) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108706486
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC NameN-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26FN3O4/c1-16-15-19(7-14-23(16)29)26(34)24-25(18-5-10-21(11-6-18)31(3)4)32(28(36)27(24)35)22-12-8-20(9-13-22)30-17(2)33/h5-15,25,34H,1-4H3,(H,30,33)/b26-24-
InChIKeyCBBVIZBDBHFLHW-LCUIJRPUSA-N
XLogP4.78
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108709905
N-[4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593625
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706466
N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666807
N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706473
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710253
N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706463
N-[4-[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593606
(4E)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668363
(4Z)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705685
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108706486) is N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is CBBVIZBDBHFLHW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-16-15-19(7-14-23(16)29)26(34)24-25(18-5-10-21(11-6-18)31(3)4)32(28(36)27(24)35)22-12-8-20(9-13-22)30-17(2)33/h5-15,25,34H,1-4H3,(H,30,33)/b26-24-.
What are the key properties of N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 487.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).