4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide

C21H21FN2O2 — CID 3670618

IUPAC4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(F)c2)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C21H21FN2O2/c1-13-19(16-4-3-5-17(22)12-16)20(21(23)26)14(2)24(13)11-10-15-6-8-18(25)9-7-15/h3-9,12,25H,10-11H2,1-2H3,(H2,23,26)
InChIKeyJAPIRGCUOTUTFC-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.96
Rot. Bonds5

About 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide

4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 3670618) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID3670618
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(F)c2)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C21H21FN2O2/c1-13-19(16-4-3-5-17(22)12-16)20(21(23)26)14(2)24(13)11-10-15-6-8-18(25)9-7-15/h3-9,12,25H,10-11H2,1-2H3,(H2,23,26)
InChIKeyJAPIRGCUOTUTFC-UHFFFAOYSA-N
XLogP3.96
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide (CID 3670618) is 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2cccc(F)c2)c(C)n1CCc1ccc(O)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is JAPIRGCUOTUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-13-19(16-4-3-5-17(22)12-16)20(21(23)26)14(2)24(13)11-10-15-6-8-18(25)9-7-15/h3-9,12,25H,10-11H2,1-2H3,(H2,23,26).
What are the key properties of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 3670618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).