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

C26H29F3N2O3 — CID 3591614

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-3-4-5-9-22-24(19-7-6-8-21(16-19)34-26(27,28)29)23(25(30)33)17(2)31(22)15-14-18-10-12-20(32)13-11-18/h6-8,10-13,16,32H,3-5,9,14-15H2,1-2H3,(H2,30,33)
InChIKeyJBZUHPUYUWYJNE-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.14
Rot. Bonds10

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

1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 3591614) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID3591614
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-3-4-5-9-22-24(19-7-6-8-21(16-19)34-26(27,28)29)23(25(30)33)17(2)31(22)15-14-18-10-12-20(32)13-11-18/h6-8,10-13,16,32H,3-5,9,14-15H2,1-2H3,(H2,30,33)
InChIKeyJBZUHPUYUWYJNE-UHFFFAOYSA-N
XLogP6.14
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 3591614) is 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is CCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is JBZUHPUYUWYJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-3-4-5-9-22-24(19-7-6-8-21(16-19)34-26(27,28)29)23(25(30)33)17(2)31(22)15-14-18-10-12-20(32)13-11-18/h6-8,10-13,16,32H,3-5,9,14-15H2,1-2H3,(H2,30,33).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).