3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

C21H19FN2O3 — CID 1166323

IUPAC3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyGHFNTNULGANKMO-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.26
Rot. Bonds6

About 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1166323) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID1166323
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyGHFNTNULGANKMO-UHFFFAOYSA-N
XLogP4.26
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.26
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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Related Compounds

N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide
CID 92771375
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
CID 46099331
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 46099383
methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
CID 92772213
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642
3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
CID 46181339
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 1166323) is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is GHFNTNULGANKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 366.39 g/mol, XLogP of 4.26, 6 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]propanoic acid is sourced from PubChem (CID 1166323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).