N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C22H22FN3O3 — CID 110596519

IUPACN-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C22H22FN3O3/c1-13(2)12-26-21(28)19(15-7-9-17(10-8-15)24-14(3)27)20(22(26)29)25-18-6-4-5-16(23)11-18/h4-11,13,25H,12H2,1-3H3,(H,24,27)
InChIKeyMTKOJVGMOQJTSQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.63
Rot. Bonds6

About N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110596519) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110596519
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C22H22FN3O3/c1-13(2)12-26-21(28)19(15-7-9-17(10-8-15)24-14(3)27)20(22(26)29)25-18-6-4-5-16(23)11-18/h4-11,13,25H,12H2,1-3H3,(H,24,27)
InChIKeyMTKOJVGMOQJTSQ-UHFFFAOYSA-N
XLogP3.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.63
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

N-[4-[4-(4-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596517
N-[4-[4-(3-fluoroanilino)-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596270
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
N-[4-[4-[4-(dimethylamino)anilino]-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596516
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
N-[4-[1-(2,5-dimethylphenyl)-4-(3-fluoroanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596693
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110589098
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596609
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586633
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110596519) is N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is MTKOJVGMOQJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13(2)12-26-21(28)19(15-7-9-17(10-8-15)24-14(3)27)20(22(26)29)25-18-6-4-5-16(23)11-18/h4-11,13,25H,12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 395.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoroanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).