ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate

C24H24F3NO3 — CID 11654900

IUPACethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2cccc(C(F)(F)F)c2)C(C)(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H24F3NO3/c1-4-31-22(30)20-19(14-17-11-8-12-18(13-17)24(25,26)27)23(2,3)28(21(20)29)15-16-9-6-5-7-10-16/h5-13H,4,14-15H2,1-3H3
InChIKeyPBPFELWAMBSLFP-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.93
Rot. Bonds6

About ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate

ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate (PubChem CID 11654900) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
PubChem CID11654900
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nameethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2cccc(C(F)(F)F)c2)C(C)(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H24F3NO3/c1-4-31-22(30)20-19(14-17-11-8-12-18(13-17)24(25,26)27)23(2,3)28(21(20)29)15-16-9-6-5-7-10-16/h5-13H,4,14-15H2,1-3H3
InChIKeyPBPFELWAMBSLFP-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate (CID 11654900) is ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2cccc(C(F)(F)F)c2)C(C)(C)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The InChIKey is PBPFELWAMBSLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-4-31-22(30)20-19(14-17-11-8-12-18(13-17)24(25,26)27)23(2,3)28(21(20)29)15-16-9-6-5-7-10-16/h5-13H,4,14-15H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 11654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).