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

C28H19F6N3O3 — CID 162662465

IUPACethyl 2-(4-cyanophenyl)-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(C#N)cc1
InChIInChI=1S/C28H19F6N3O3/c1-2-40-26(39)22-23(36-20-11-7-18(8-12-20)27(29,30)31)25(38)37(21-13-9-19(10-14-21)28(32,33)34)24(22)17-5-3-16(15-35)4-6-17/h3-14,24,36H,2H2,1H3
InChIKeyVQPULBNTNBWAJY-UHFFFAOYSA-N
MW559.47 g/mol
LogP6.61
Rot. Bonds6

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

ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (PubChem CID 162662465) has the molecular formula C28H19F6N3O3 and a molecular weight of 559.47 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
PubChem CID162662465
Molecular FormulaC28H19F6N3O3
Molecular Weight559.47 g/mol
Exact Mass559.13
IUPAC Nameethyl 2-(4-cyanophenyl)-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(C#N)cc1
InChIInChI=1S/C28H19F6N3O3/c1-2-40-26(39)22-23(36-20-11-7-18(8-12-20)27(29,30)31)25(38)37(21-13-9-19(10-14-21)28(32,33)34)24(22)17-5-3-16(15-35)4-6-17/h3-14,24,36H,2H2,1H3
InChIKeyVQPULBNTNBWAJY-UHFFFAOYSA-N
XLogP6.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (CID 162662465) is ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-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(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The InChIKey is VQPULBNTNBWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6N3O3/c1-2-40-26(39)22-23(36-20-11-7-18(8-12-20)27(29,30)31)25(38)37(21-13-9-19(10-14-21)28(32,33)34)24(22)17-5-3-16(15-35)4-6-17/h3-14,24,36H,2H2,1H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate has a molecular weight of 559.47 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162662465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).