3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

C20H16FN2O3- — CID 2236830

IUPAC3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESNC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)/p-1
InChIKeyDVEWQLDDFLVLMR-UHFFFAOYSA-M
MW351.36 g/mol
LogP2.06
Rot. Bonds6

About 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (PubChem CID 2236830) has the molecular formula C20H16FN2O3- and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
PubChem CID2236830
Molecular FormulaC20H16FN2O3-
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESNC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)/p-1
InChIKeyDVEWQLDDFLVLMR-UHFFFAOYSA-M
XLogP2.06
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 6980216
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 7278885
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzamide
CID 44623947
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea
CID 134594644

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (CID 2236830) is 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is NC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The InChIKey is DVEWQLDDFLVLMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)/p-1.
What are the key properties of 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate has a molecular weight of 351.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 2236830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).