ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C22H19F3N2O3 — CID 170695733

IUPACethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H19F3N2O3/c1-3-30-21(29)18-12-19(14-4-8-16(9-5-14)22(23,24)25)27-20(18)15-6-10-17(11-7-15)26-13(2)28/h4-12,27H,3H2,1-2H3,(H,26,28)
InChIKeyZCVPMFUKGRFZNP-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.50
Rot. Bonds5

About ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 170695733) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID170695733
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Nameethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H19F3N2O3/c1-3-30-21(29)18-12-19(14-4-8-16(9-5-14)22(23,24)25)27-20(18)15-6-10-17(11-7-15)26-13(2)28/h4-12,27H,3H2,1-2H3,(H,26,28)
InChIKeyZCVPMFUKGRFZNP-UHFFFAOYSA-N
XLogP5.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144335
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 170695733) is ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZCVPMFUKGRFZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-3-30-21(29)18-12-19(14-4-8-16(9-5-14)22(23,24)25)27-20(18)15-6-10-17(11-7-15)26-13(2)28/h4-12,27H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).