methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H16BrF3N2O4 — CID 168564141

IUPACmethyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)cc(Br)c2C)C(=O)N(CCO)C1
InChIInChI=1S/C16H16BrF3N2O4/c1-8-11(17)5-9(16(18,19)20)6-12(8)21-13-10(15(25)26-2)7-22(3-4-23)14(13)24/h5-6,21,23H,3-4,7H2,1-2H3
InChIKeyMEGYEQNUFKNBKF-UHFFFAOYSA-N
MW437.21 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564141) has the molecular formula C16H16BrF3N2O4 and a molecular weight of 437.21 g/mol. Its IUPAC name is methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564141
Molecular FormulaC16H16BrF3N2O4
Molecular Weight437.21 g/mol
Exact Mass436.02
IUPAC Namemethyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)cc(Br)c2C)C(=O)N(CCO)C1
InChIInChI=1S/C16H16BrF3N2O4/c1-8-11(17)5-9(16(18,19)20)6-12(8)21-13-10(15(25)26-2)7-22(3-4-23)14(13)24/h5-6,21,23H,3-4,7H2,1-2H3
InChIKeyMEGYEQNUFKNBKF-UHFFFAOYSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562153
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562276
methyl 4-(5-bromo-3,4-difluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564682
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564141) is methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C(F)(F)F)cc(Br)c2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is MEGYEQNUFKNBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O4/c1-8-11(17)5-9(16(18,19)20)6-12(8)21-13-10(15(25)26-2)7-22(3-4-23)14(13)24/h5-6,21,23H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 437.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).