ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate

C17H15F5N2O3 — CID 46102247

IUPACethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C17H15F5N2O3/c1-3-27-14(25)13-12(23-16(26)17(21,22)15(19)20)11(8-24(13)2)9-5-4-6-10(18)7-9/h4-8,15H,3H2,1-2H3,(H,23,26)
InChIKeyOSDWMYIRZKWIML-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.85
Rot. Bonds6

About ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate

ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate (PubChem CID 46102247) has the molecular formula C17H15F5N2O3 and a molecular weight of 390.31 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
PubChem CID46102247
Molecular FormulaC17H15F5N2O3
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Nameethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C17H15F5N2O3/c1-3-27-14(25)13-12(23-16(26)17(21,22)15(19)20)11(8-24(13)2)9-5-4-6-10(18)7-9/h4-8,15H,3H2,1-2H3,(H,23,26)
InChIKeyOSDWMYIRZKWIML-UHFFFAOYSA-N
XLogP3.85
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate (CID 46102247) is ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)C(F)F)c(-c2cccc(F)c2)cn1C.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
The InChIKey is OSDWMYIRZKWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O3/c1-3-27-14(25)13-12(23-16(26)17(21,22)15(19)20)11(8-24(13)2)9-5-4-6-10(18)7-9/h4-8,15H,3H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate?
ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 46102247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).