4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

C26H18F3N3O4 — CID 175523658

IUPAC4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[nH]c(-c3ccccc3[N+](=O)[O-])c2C(N)=O)cc1
InChIInChI=1S/C26H18F3N3O4/c1-14(33)15-6-8-16(9-7-15)21-22(25(30)34)24(19-4-2-3-5-20(19)32(35)36)31-23(21)17-10-12-18(13-11-17)26(27,28)29/h2-13,31H,1H3,(H2,30,34)
InChIKeyZQENWMINFZSCCE-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.24
Rot. Bonds6

About 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 175523658) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID175523658
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[nH]c(-c3ccccc3[N+](=O)[O-])c2C(N)=O)cc1
InChIInChI=1S/C26H18F3N3O4/c1-14(33)15-6-8-16(9-7-15)21-22(25(30)34)24(19-4-2-3-5-20(19)32(35)36)31-23(21)17-10-12-18(13-11-17)26(27,28)29/h2-13,31H,1H3,(H2,30,34)
InChIKeyZQENWMINFZSCCE-UHFFFAOYSA-N
XLogP6.24
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 170695533
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone
CID 170695561
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
CID 175986787
4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175986791
2-nitro-3-[4-(trifluoromethyl)phenyl]benzamide
CID 22245167
2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154728
2-nitro-6-phenylbenzamide
CID 139649407
ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 170695588
2-chloro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 134626188

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 175523658) is 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is CC(=O)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[nH]c(-c3ccccc3[N+](=O)[O-])c2C(N)=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is ZQENWMINFZSCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c1-14(33)15-6-8-16(9-7-15)21-22(25(30)34)24(19-4-2-3-5-20(19)32(35)36)31-23(21)17-10-12-18(13-11-17)26(27,28)29/h2-13,31H,1H3,(H2,30,34).
What are the key properties of 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 493.44 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175523658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).