2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide

C26H19ClF3N3O4 — CID 1408344

IUPAC2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H19ClF3N3O4/c1-37-20-11-9-17(10-12-20)31-21(34)13-15-5-7-18(8-6-15)32-23-22(27)24(35)33(25(23)36)19-4-2-3-16(14-19)26(28,29)30/h2-12,14,32H,13H2,1H3,(H,31,34)
InChIKeyHBGBWAKGOAGOEC-UHFFFAOYSA-N
MW529.90 g/mol
LogP5.33
Rot. Bonds7

About 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1408344) has the molecular formula C26H19ClF3N3O4 and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1408344
Molecular FormulaC26H19ClF3N3O4
Molecular Weight529.90 g/mol
Exact Mass529.10
IUPAC Name2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H19ClF3N3O4/c1-37-20-11-9-17(10-12-20)31-21(34)13-15-5-7-18(8-6-15)32-23-22(27)24(35)33(25(23)36)19-4-2-3-16(14-19)26(28,29)30/h2-12,14,32H,13H2,1H3,(H,31,34)
InChIKeyHBGBWAKGOAGOEC-UHFFFAOYSA-N
XLogP5.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]acetyl]amino]benzamide
CID 1408357
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1408341
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1408356
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180917
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408535
N-[4-(3-chloroanilino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112986980
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
3-chloro-4-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 155806126
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3283068
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide (CID 1408344) is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HBGBWAKGOAGOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O4/c1-37-20-11-9-17(10-12-20)31-21(34)13-15-5-7-18(8-6-15)32-23-22(27)24(35)33(25(23)36)19-4-2-3-16(14-19)26(28,29)30/h2-12,14,32H,13H2,1H3,(H,31,34).
What are the key properties of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide?
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 529.90 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1408344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).