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

C17H16F6N2O5 — CID 168562473

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C17H16F6N2O5/c1-29-15(28)10-7-25(4-5-26)14(27)13(10)24-11-6-9(17(21,22)23)2-3-12(11)30-8-16(18,19)20/h2-3,6,24,26H,4-5,7-8H2,1H3
InChIKeyGIQKFKRYURLOLI-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.32
Rot. Bonds7

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168562473) has the molecular formula C17H16F6N2O5 and a molecular weight of 442.31 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168562473
Molecular FormulaC17H16F6N2O5
Molecular Weight442.31 g/mol
Exact Mass442.10
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C17H16F6N2O5/c1-29-15(28)10-7-25(4-5-26)14(27)13(10)24-11-6-9(17(21,22)23)2-3-12(11)30-8-16(18,19)20/h2-3,6,24,26H,4-5,7-8H2,1H3
InChIKeyGIQKFKRYURLOLI-UHFFFAOYSA-N
XLogP2.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
methyl 1-(2-hydroxyethyl)-4-[2-naphthalen-2-yloxy-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562315
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)-5-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562606
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564141
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (CID 168562473) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is GIQKFKRYURLOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O5/c1-29-15(28)10-7-25(4-5-26)14(27)13(10)24-11-6-9(17(21,22)23)2-3-12(11)30-8-16(18,19)20/h2-3,6,24,26H,4-5,7-8H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).