methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C20H15BrF3NO2 — CID 4715432

IUPACmethyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H15BrF3NO2/c1-12-17(19(26)27-2)11-18(13-6-8-15(21)9-7-13)25(12)16-5-3-4-14(10-16)20(22,23)24/h3-11H,1-2H3
InChIKeyFXGDJUBIRYHHFQ-UHFFFAOYSA-N
MW438.24 g/mol
LogP6.02
Rot. Bonds3

About methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 4715432) has the molecular formula C20H15BrF3NO2 and a molecular weight of 438.24 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID4715432
Molecular FormulaC20H15BrF3NO2
Molecular Weight438.24 g/mol
Exact Mass437.02
IUPAC Namemethyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H15BrF3NO2/c1-12-17(19(26)27-2)11-18(13-6-8-15(21)9-7-13)25(12)16-5-3-4-14(10-16)20(22,23)24/h3-11H,1-2H3
InChIKeyFXGDJUBIRYHHFQ-UHFFFAOYSA-N
XLogP6.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 71812863
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate
CID 3739057
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 4-[[[5-(dimethylcarbamoyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]methyl]benzoate
CID 68881412
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 4715432) is methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is FXGDJUBIRYHHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO2/c1-12-17(19(26)27-2)11-18(13-6-8-15(21)9-7-13)25(12)16-5-3-4-14(10-16)20(22,23)24/h3-11H,1-2H3.
What are the key properties of methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 438.24 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 4715432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).