[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C25H27FN2O5 — CID 55417043

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C25H27FN2O5/c1-15-12-21(16(2)28(15)20-9-7-19(26)8-10-20)25(30)33-17(3)24(29)27-14-18-6-11-22(31-4)23(13-18)32-5/h6-13,17H,14H2,1-5H3,(H,27,29)
InChIKeyLBVBTNVCSRMKJB-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.11
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 55417043) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID55417043
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C25H27FN2O5/c1-15-12-21(16(2)28(15)20-9-7-19(26)8-10-20)25(30)33-17(3)24(29)27-14-18-6-11-22(31-4)23(13-18)32-5/h6-13,17H,14H2,1-5H3,(H,27,29)
InChIKeyLBVBTNVCSRMKJB-UHFFFAOYSA-N
XLogP4.11
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-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

Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23798851
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441673
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4637279
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 55417043) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(CNC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LBVBTNVCSRMKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-15-12-21(16(2)28(15)20-9-7-19(26)8-10-20)25(30)33-17(3)24(29)27-14-18-6-11-22(31-4)23(13-18)32-5/h6-13,17H,14H2,1-5H3,(H,27,29).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 55417043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).