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

C26H18ClF3N4O5 — CID 1408356

IUPAC2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18ClF3N4O5/c1-14-5-8-18(13-20(14)34(38)39)31-21(35)11-15-6-9-17(10-7-15)32-23-22(27)24(36)33(25(23)37)19-4-2-3-16(12-19)26(28,29)30/h2-10,12-13,32H,11H2,1H3,(H,31,35)
InChIKeyZPKNNWXSZRPALS-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.54
Rot. Bonds7

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

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 1408356) has the molecular formula C26H18ClF3N4O5 and a molecular weight of 558.90 g/mol. Its IUPAC name is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID1408356
Molecular FormulaC26H18ClF3N4O5
Molecular Weight558.90 g/mol
Exact Mass558.09
IUPAC Name2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18ClF3N4O5/c1-14-5-8-18(13-20(14)34(38)39)31-21(35)11-15-6-9-17(10-7-15)32-23-22(27)24(36)33(25(23)37)19-4-2-3-16(12-19)26(28,29)30/h2-10,12-13,32H,11H2,1H3,(H,31,35)
InChIKeyZPKNNWXSZRPALS-UHFFFAOYSA-N
XLogP5.54
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methoxyphenyl)acetamide
CID 1408344
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-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 55757369
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
N-(4-methyl-3-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36662997
2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid
CID 1408502
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180917
3-chloro-4-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 155806126
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
3-chloro-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 719758

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-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 1408356) is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)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-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)Cc2ccc(NC3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is ZPKNNWXSZRPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O5/c1-14-5-8-18(13-20(14)34(38)39)31-21(35)11-15-6-9-17(10-7-15)32-23-22(27)24(36)33(25(23)37)19-4-2-3-16(12-19)26(28,29)30/h2-10,12-13,32H,11H2,1H3,(H,31,35).
What are the key properties of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 558.90 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 1408356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).