dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate

C21H25F3N2O5 — CID 11362724

IUPACdimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H25F3N2O5/c1-11(2)25(12(3)4)26-17(13-7-9-14(10-8-13)21(22,23)24)15(19(28)30-5)16(18(26)27)20(29)31-6/h7-12,17H,1-6H3
InChIKeyUIRWETOFTGDRLR-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.27
Rot. Bonds6

About dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate (PubChem CID 11362724) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
PubChem CID11362724
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H25F3N2O5/c1-11(2)25(12(3)4)26-17(13-7-9-14(10-8-13)21(22,23)24)15(19(28)30-5)16(18(26)27)20(29)31-6/h7-12,17H,1-6H3
InChIKeyUIRWETOFTGDRLR-UHFFFAOYSA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

7-[4-[[(4aR)-4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]-2,3-difluorophenyl]heptanoic acid
CID 118624313
7-[2,3-difluoro-4-[[4-hydroxy-4a-methyl-3-(2-methylpropoxycarbonyl)-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazin-1-yl]methyl]phenyl]heptanoic acid
CID 118624316
Ethyl 2-[(3-methoxy-3-oxopropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexene-1-carboxylate
CID 130337770
methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate
CID 166907330
Methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate
CID 168967801
Ethyl 4-hydroxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridine-5-carboxylate
CID 168967803
dimethyl 2-(2-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 11200664
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
dimethyl 2-(4-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497312
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497314

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate (CID 11362724) is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is UIRWETOFTGDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-11(2)25(12(3)4)26-17(13-7-9-14(10-8-13)21(22,23)24)15(19(28)30-5)16(18(26)27)20(29)31-6/h7-12,17H,1-6H3.
What are the key properties of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate?
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11362724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).