ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate

C27H19F7N2O3 — CID 162643207

IUPACethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C27H19F7N2O3/c1-2-39-25(38)21-22(35-19-11-5-16(6-12-19)26(29,30)31)24(37)36(23(21)15-3-9-18(28)10-4-15)20-13-7-17(8-14-20)27(32,33)34/h3-14,23,35H,2H2,1H3
InChIKeyDREDPLCEQTXHGT-UHFFFAOYSA-N
MW552.45 g/mol
LogP6.88
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate

ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (PubChem CID 162643207) has the molecular formula C27H19F7N2O3 and a molecular weight of 552.45 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
PubChem CID162643207
Molecular FormulaC27H19F7N2O3
Molecular Weight552.45 g/mol
Exact Mass552.13
IUPAC Nameethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C27H19F7N2O3/c1-2-39-25(38)21-22(35-19-11-5-16(6-12-19)26(29,30)31)24(37)36(23(21)15-3-9-18(28)10-4-15)20-13-7-17(8-14-20)27(32,33)34/h3-14,23,35H,2H2,1H3
InChIKeyDREDPLCEQTXHGT-UHFFFAOYSA-N
XLogP6.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (CID 162643207) is ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The InChIKey is DREDPLCEQTXHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O3/c1-2-39-25(38)21-22(35-19-11-5-16(6-12-19)26(29,30)31)24(37)36(23(21)15-3-9-18(28)10-4-15)20-13-7-17(8-14-20)27(32,33)34/h3-14,23,35H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate has a molecular weight of 552.45 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).