3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid

C21H19FN2O3 — CID 91953110

IUPAC3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c22-17-5-3-15(4-6-17)16(14-21(26)27)13-20(25)23-18-7-9-19(10-8-18)24-11-1-2-12-24/h1-12,16H,13-14H2,(H,23,25)(H,26,27)
InChIKeyIHTLOZPHQYKGIB-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.20
Rot. Bonds7

About 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid

3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid (PubChem CID 91953110) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid
PubChem CID91953110
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c22-17-5-3-15(4-6-17)16(14-21(26)27)13-20(25)23-18-7-9-19(10-8-18)24-11-1-2-12-24/h1-12,16H,13-14H2,(H,23,25)(H,26,27)
InChIKeyIHTLOZPHQYKGIB-UHFFFAOYSA-N
XLogP4.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
CID 100816087
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
4-fluoro-N-(4-pyrrol-1-ylphenyl)benzamide
CID 2768248
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
1-[2-(4-fluorophenyl)ethyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886865
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
(3R)-3-(4-fluorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 100816089
(3R)-3-(3-fluorophenyl)-N-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709390
3-cyano-3-(4-fluorophenyl)-N-phenylpropanamide
CID 82134145
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid (CID 91953110) is 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid?
The InChIKey is IHTLOZPHQYKGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-17-5-3-15(4-6-17)16(14-21(26)27)13-20(25)23-18-7-9-19(10-8-18)24-11-1-2-12-24/h1-12,16H,13-14H2,(H,23,25)(H,26,27).
What are the key properties of 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid?
3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid has a molecular weight of 366.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid is sourced from PubChem (CID 91953110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).