N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C25H19ClFN3O3 — CID 110596657

IUPACN-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H19ClFN3O3/c1-14-18(26)6-5-8-20(14)29-23-22(16-10-12-17(13-11-16)28-15(2)31)24(32)30(25(23)33)21-9-4-3-7-19(21)27/h3-13,29H,1-2H3,(H,28,31)
InChIKeyGBZQEJNSTFEERR-UHFFFAOYSA-N
MW463.90 g/mol
LogP5.14
Rot. Bonds5

About N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596657) has the molecular formula C25H19ClFN3O3 and a molecular weight of 463.90 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596657
Molecular FormulaC25H19ClFN3O3
Molecular Weight463.90 g/mol
Exact Mass463.11
IUPAC NameN-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H19ClFN3O3/c1-14-18(26)6-5-8-20(14)29-23-22(16-10-12-17(13-11-16)28-15(2)31)24(32)30(25(23)33)21-9-4-3-7-19(21)27/h3-13,29H,1-2H3,(H,28,31)
InChIKeyGBZQEJNSTFEERR-UHFFFAOYSA-N
XLogP5.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.90
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
N-[4-[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110583591
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596461
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110589365
3-anilino-4-(4-chlorophenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599750
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599736
3-(3-chloro-2-methylanilino)-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110595733
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596657) is N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is GBZQEJNSTFEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3/c1-14-18(26)6-5-8-20(14)29-23-22(16-10-12-17(13-11-16)28-15(2)31)24(32)30(25(23)33)21-9-4-3-7-19(21)27/h3-13,29H,1-2H3,(H,28,31).
What are the key properties of N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 463.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).