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

C26H27F3N2O3 — CID 59807627

IUPACpentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C26H27F3N2O3/c1-4-5-8-15-34-25(33)19-11-13-20(14-12-19)30-24(32)21-16-17(2)31(18(21)3)23-10-7-6-9-22(23)26(27,28)29/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,30,32)
InChIKeyILCCIQWAZZCKOQ-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.71
Rot. Bonds8

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

pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (PubChem CID 59807627) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
PubChem CID59807627
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Namepentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C26H27F3N2O3/c1-4-5-8-15-34-25(33)19-11-13-20(14-12-19)30-24(32)21-16-17(2)31(18(21)3)23-10-7-6-9-22(23)26(27,28)29/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,30,32)
InChIKeyILCCIQWAZZCKOQ-UHFFFAOYSA-N
XLogP6.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (CID 59807627) is pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The InChIKey is ILCCIQWAZZCKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-4-5-8-15-34-25(33)19-11-13-20(14-12-19)30-24(32)21-16-17(2)31(18(21)3)23-10-7-6-9-22(23)26(27,28)29/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,30,32).
What are the key properties of pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate has a molecular weight of 472.51 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 59807627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).