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

C21H25F3N4O5 — CID 168564965

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H25F3N4O5/c1-26-5-7-27(8-6-26)18(30)14-4-3-13(11-16(14)21(22,23)24)25-17-15(20(32)33-2)12-28(9-10-29)19(17)31/h3-4,11,25,29H,5-10,12H2,1-2H3
InChIKeyFQXVXOOZPGPYMJ-UHFFFAOYSA-N
MW470.45 g/mol
LogP0.77
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564965) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564965
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H25F3N4O5/c1-26-5-7-27(8-6-26)18(30)14-4-3-13(11-16(14)21(22,23)24)25-17-15(20(32)33-2)12-28(9-10-29)19(17)31/h3-4,11,25,29H,5-10,12H2,1-2H3
InChIKeyFQXVXOOZPGPYMJ-UHFFFAOYSA-N
XLogP0.77
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562408
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562567
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562400
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563589

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168564965) is methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C)CC3)c(C(F)(F)F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is FQXVXOOZPGPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c1-26-5-7-27(8-6-26)18(30)14-4-3-13(11-16(14)21(22,23)24)25-17-15(20(32)33-2)12-28(9-10-29)19(17)31/h3-4,11,25,29H,5-10,12H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).