5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C23H23F3N2O2 — CID 3599312

IUPAC5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C23H23F3N2O2/c1-3-19-21(16-6-8-17(9-7-16)23(24,25)26)20(22(27)30)14(2)28(19)13-12-15-4-10-18(29)11-5-15/h4-11,29H,3,12-13H2,1-2H3,(H2,27,30)
InChIKeyZIBYGZDRAWRETA-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.09
Rot. Bonds6

About 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3599312) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3599312
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C23H23F3N2O2/c1-3-19-21(16-6-8-17(9-7-16)23(24,25)26)20(22(27)30)14(2)28(19)13-12-15-4-10-18(29)11-5-15/h4-11,29H,3,12-13H2,1-2H3,(H2,27,30)
InChIKeyZIBYGZDRAWRETA-UHFFFAOYSA-N
XLogP5.09
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3599312) is 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1.
What is the InChIKey of 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is ZIBYGZDRAWRETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-3-19-21(16-6-8-17(9-7-16)23(24,25)26)20(22(27)30)14(2)28(19)13-12-15-4-10-18(29)11-5-15/h4-11,29H,3,12-13H2,1-2H3,(H2,27,30).
What are the key properties of 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3599312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).