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

C23H21F3N2O3 — CID 59807826

IUPACethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H21F3N2O3/c1-4-31-22(30)16-9-11-17(12-10-16)27-21(29)18-13-14(2)28(15(18)3)20-8-6-5-7-19(20)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,29)
InChIKeyOBYHGWGZQMCVSX-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.54
Rot. Bonds5

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

ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (PubChem CID 59807826) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
PubChem CID59807826
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Nameethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H21F3N2O3/c1-4-31-22(30)16-9-11-17(12-10-16)27-21(29)18-13-14(2)28(15(18)3)20-8-6-5-7-19(20)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,29)
InChIKeyOBYHGWGZQMCVSX-UHFFFAOYSA-N
XLogP5.54
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (CID 59807826) is ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The InChIKey is OBYHGWGZQMCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-4-31-22(30)16-9-11-17(12-10-16)27-21(29)18-13-14(2)28(15(18)3)20-8-6-5-7-19(20)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,29).
What are the key properties of ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate has a molecular weight of 430.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 59807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).