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

C26H18F6N2O3 — CID 162673999

IUPACmethyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H18F6N2O3/c1-37-24(36)20-21(33-18-11-5-9-16(13-18)25(27,28)29)23(35)34(22(20)15-7-3-2-4-8-15)19-12-6-10-17(14-19)26(30,31)32/h2-14,22,33H,1H3
InChIKeyBJSIYMBWLLIANI-UHFFFAOYSA-N
MW520.43 g/mol
LogP6.35
Rot. Bonds5

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

methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (PubChem CID 162673999) has the molecular formula C26H18F6N2O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
PubChem CID162673999
Molecular FormulaC26H18F6N2O3
Molecular Weight520.43 g/mol
Exact Mass520.12
IUPAC Namemethyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H18F6N2O3/c1-37-24(36)20-21(33-18-11-5-9-16(13-18)25(27,28)29)23(35)34(22(20)15-7-3-2-4-8-15)19-12-6-10-17(14-19)26(30,31)32/h2-14,22,33H,1H3
InChIKeyBJSIYMBWLLIANI-UHFFFAOYSA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate (CID 162673999) is methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
The InChIKey is BJSIYMBWLLIANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O3/c1-37-24(36)20-21(33-18-11-5-9-16(13-18)25(27,28)29)23(35)34(22(20)15-7-3-2-4-8-15)19-12-6-10-17(14-19)26(30,31)32/h2-14,22,33H,1H3.
What are the key properties of methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate?
methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162673999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).