ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C17H19FN2O3 — CID 4165375

IUPACethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C17H19FN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-12(18)7-9-13/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyABMFROCGAJKLIR-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.21
Rot. Bonds4

About ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 4165375) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID4165375
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Nameethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C17H19FN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-12(18)7-9-13/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyABMFROCGAJKLIR-UHFFFAOYSA-N
XLogP3.21
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 4165375) is ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is ABMFROCGAJKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-12(18)7-9-13/h6-9H,5H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 4165375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).