ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate

C24H25FN2O4 — CID 5006164

IUPACethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(OC)cc2)c1C
InChIInChI=1S/C24H25FN2O4/c1-4-31-24(29)21-13-22(18-7-9-19(25)10-8-18)27(16(21)2)15-23(28)26-14-17-5-11-20(30-3)12-6-17/h5-13H,4,14-15H2,1-3H3,(H,26,28)
InChIKeyBHACPBUWGOKLCI-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.10
Rot. Bonds8

About ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate (PubChem CID 5006164) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate
PubChem CID5006164
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Nameethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(OC)cc2)c1C
InChIInChI=1S/C24H25FN2O4/c1-4-31-24(29)21-13-22(18-7-9-19(25)10-8-18)27(16(21)2)15-23(28)26-14-17-5-11-20(30-3)12-6-17/h5-13H,4,14-15H2,1-3H3,(H,26,28)
InChIKeyBHACPBUWGOKLCI-UHFFFAOYSA-N
XLogP4.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-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 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate (CID 5006164) is ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate?
The InChIKey is BHACPBUWGOKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-4-31-24(29)21-13-22(18-7-9-19(25)10-8-18)27(16(21)2)15-23(28)26-14-17-5-11-20(30-3)12-6-17/h5-13H,4,14-15H2,1-3H3,(H,26,28).
What are the key properties of ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 5006164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).