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

C16H14F3N3O4 — CID 168562408

IUPACmethyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C#N)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H14F3N3O4/c1-26-15(25)11-8-22(4-5-23)14(24)13(11)21-10-3-2-9(7-20)12(6-10)16(17,18)19/h2-3,6,21,23H,4-5,8H2,1H3
InChIKeyLDFISOSECKNEET-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.25
Rot. Bonds5

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

methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562408) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562408
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Namemethyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C#N)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H14F3N3O4/c1-26-15(25)11-8-22(4-5-23)14(24)13(11)21-10-3-2-9(7-20)12(6-10)16(17,18)19/h2-3,6,21,23H,4-5,8H2,1H3
InChIKeyLDFISOSECKNEET-UHFFFAOYSA-N
XLogP1.25
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562400
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(2-cyano-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561154
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563589
methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562320
methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563419
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562408) is methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C#N)c(C(F)(F)F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LDFISOSECKNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-26-15(25)11-8-22(4-5-23)14(24)13(11)21-10-3-2-9(7-20)12(6-10)16(17,18)19/h2-3,6,21,23H,4-5,8H2,1H3.
What are the key properties of methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).