[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate

C23H19F3N2O4 — CID 42921106

IUPAC[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCC(=O)c1cc(C(=O)OC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n(C)c1
InChIInChI=1S/C23H19F3N2O4/c1-14(29)16-11-19(28(2)13-16)22(31)32-20(15-7-4-3-5-8-15)21(30)27-18-10-6-9-17(12-18)23(24,25)26/h3-13,20H,1-2H3,(H,27,30)
InChIKeyAHDOXRALHGYNGU-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.78
Rot. Bonds6

About [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate (PubChem CID 42921106) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
PubChem CID42921106
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCC(=O)c1cc(C(=O)OC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n(C)c1
InChIInChI=1S/C23H19F3N2O4/c1-14(29)16-11-19(28(2)13-16)22(31)32-20(15-7-4-3-5-8-15)21(30)27-18-10-6-9-17(12-18)23(24,25)26/h3-13,20H,1-2H3,(H,27,30)
InChIKeyAHDOXRALHGYNGU-UHFFFAOYSA-N
XLogP4.78
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate (CID 42921106) is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate is CC(=O)c1cc(C(=O)OC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n(C)c1.
What is the InChIKey of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The InChIKey is AHDOXRALHGYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-14(29)16-11-19(28(2)13-16)22(31)32-20(15-7-4-3-5-8-15)21(30)27-18-10-6-9-17(12-18)23(24,25)26/h3-13,20H,1-2H3,(H,27,30).
What are the key properties of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate?
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 42921106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).