methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H16ClF3N2O5 — CID 168562832

IUPACmethyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OCC(F)(F)F)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H16ClF3N2O5/c1-26-15(25)10-7-22(4-5-23)14(24)13(10)21-9-2-3-12(11(17)6-9)27-8-16(18,19)20/h2-3,6,21,23H,4-5,7-8H2,1H3
InChIKeyKWLLIIXCYXHEAB-UHFFFAOYSA-N
MW408.76 g/mol
LogP1.95
Rot. Bonds7

About methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562832) has the molecular formula C16H16ClF3N2O5 and a molecular weight of 408.76 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562832
Molecular FormulaC16H16ClF3N2O5
Molecular Weight408.76 g/mol
Exact Mass408.07
IUPAC Namemethyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OCC(F)(F)F)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H16ClF3N2O5/c1-26-15(25)10-7-22(4-5-23)14(24)13(10)21-9-2-3-12(11(17)6-9)27-8-16(18,19)20/h2-3,6,21,23H,4-5,7-8H2,1H3
InChIKeyKWLLIIXCYXHEAB-UHFFFAOYSA-N
XLogP1.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168562827
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563800
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040
methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562408
methyl 4-[3-fluoro-4-(3-methoxypropoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563719
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562832) is methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(OCC(F)(F)F)c(Cl)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KWLLIIXCYXHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O5/c1-26-15(25)10-7-22(4-5-23)14(24)13(10)21-9-2-3-12(11(17)6-9)27-8-16(18,19)20/h2-3,6,21,23H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 408.76 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).