3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide

C30H30FN3O2 — CID 46099331

IUPAC3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30FN3O2/c1-3-28(22-7-5-4-6-8-22)33-30(36)20-18-27-17-19-29(23-9-11-24(31)12-10-23)34(27)26-15-13-25(14-16-26)32-21(2)35/h4-17,19,28H,3,18,20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyOXYLGRCCRVZZNO-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.44
Rot. Bonds9

About 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide (PubChem CID 46099331) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
PubChem CID46099331
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30FN3O2/c1-3-28(22-7-5-4-6-8-22)33-30(36)20-18-27-17-19-29(23-9-11-24(31)12-10-23)34(27)26-15-13-25(14-16-26)32-21(2)35/h4-17,19,28H,3,18,20H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyOXYLGRCCRVZZNO-UHFFFAOYSA-N
XLogP6.44
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide?
The IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide (CID 46099331) is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide.
What is the SMILES notation for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide?
The canonical SMILES for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide is CCC(NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)c1ccccc1.
What is the InChIKey of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide?
The InChIKey is OXYLGRCCRVZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2/c1-3-28(22-7-5-4-6-8-22)33-30(36)20-18-27-17-19-29(23-9-11-24(31)12-10-23)34(27)26-15-13-25(14-16-26)32-21(2)35/h4-17,19,28H,3,18,20H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide?
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide has a molecular weight of 483.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide is sourced from PubChem (CID 46099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).