1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate

C24H23F3N2O3 — CID 174518770

IUPAC1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C24H23F3N2O3/c1-14-13-20(15(2)29(14)22-8-6-5-7-21(22)24(25,26)27)23(31)28-19-11-9-18(10-12-19)16(3)32-17(4)30/h5-13,16H,1-4H3,(H,28,31)
InChIKeyAGLMRHDMGJJDGG-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate

1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate (PubChem CID 174518770) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate
PubChem CID174518770
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C24H23F3N2O3/c1-14-13-20(15(2)29(14)22-8-6-5-7-21(22)24(25,26)27)23(31)28-19-11-9-18(10-12-19)16(3)32-17(4)30/h5-13,16H,1-4H3,(H,28,31)
InChIKeyAGLMRHDMGJJDGG-UHFFFAOYSA-N
XLogP5.99
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate 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 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate?
The IUPAC name of 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate (CID 174518770) is 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate.
What is the SMILES notation for 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate?
The canonical SMILES for 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate is CC(=O)OC(C)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate?
The InChIKey is AGLMRHDMGJJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-14-13-20(15(2)29(14)22-8-6-5-7-21(22)24(25,26)27)23(31)28-19-11-9-18(10-12-19)16(3)32-17(4)30/h5-13,16H,1-4H3,(H,28,31).
What are the key properties of 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate?
1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate has a molecular weight of 444.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate is sourced from PubChem (CID 174518770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).