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

C21H15F3N2O2 — CID 175986795

IUPACethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)17-12-26-19(14-6-8-16(9-7-14)21(22,23)24)18(17)15-5-3-4-13(10-15)11-25/h3-10,12,26H,2H2,1H3
InChIKeySXVNWFHQARFVLX-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.42
Rot. Bonds4

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

ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 175986795) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID175986795
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Nameethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)17-12-26-19(14-6-8-16(9-7-14)21(22,23)24)18(17)15-5-3-4-13(10-15)11-25/h3-10,12,26H,2H2,1H3
InChIKeySXVNWFHQARFVLX-UHFFFAOYSA-N
XLogP5.42
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986756
ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986809
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
CID 175986706
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
4-(3-hydroxyphenyl)-N-propyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175986752
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
4-(3,4-dimethoxyphenyl)-N-ethyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175986722
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 175986795) is ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SXVNWFHQARFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c1-2-28-20(27)17-12-26-19(14-6-8-16(9-7-14)21(22,23)24)18(17)15-5-3-4-13(10-15)11-25/h3-10,12,26H,2H2,1H3.
What are the key properties of ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 175986795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).