4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide

C25H29FN2O2 — CID 3687134

IUPAC4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C25H29FN2O2/c1-3-4-5-9-22-24(19-7-6-8-20(26)16-19)23(25(27)30)17(2)28(22)15-14-18-10-12-21(29)13-11-18/h6-8,10-13,16,29H,3-5,9,14-15H2,1-2H3,(H2,27,30)
InChIKeyRDMVARBURSIQHA-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.38
Rot. Bonds9

About 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide

4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3687134) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide
PubChem CID3687134
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C25H29FN2O2/c1-3-4-5-9-22-24(19-7-6-8-20(26)16-19)23(25(27)30)17(2)28(22)15-14-18-10-12-21(29)13-11-18/h6-8,10-13,16,29H,3-5,9,14-15H2,1-2H3,(H2,27,30)
InChIKeyRDMVARBURSIQHA-UHFFFAOYSA-N
XLogP5.38
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3687134) is 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide?
The InChIKey is RDMVARBURSIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-3-4-5-9-22-24(19-7-6-8-20(26)16-19)23(25(27)30)17(2)28(22)15-14-18-10-12-21(29)13-11-18/h6-8,10-13,16,29H,3-5,9,14-15H2,1-2H3,(H2,27,30).
What are the key properties of 4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide?
4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 5.38, 9 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-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3687134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).