3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

C22H20ClFN2O3 — CID 18891631

IUPAC3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-14-2-7-17(12-19(14)23)25-21(27)13-26-18(9-11-22(28)29)8-10-20(26)15-3-5-16(24)6-4-15/h2-8,10,12H,9,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyZIDLLMGLSZNLOO-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.91
Rot. Bonds7

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

3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 18891631) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID18891631
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-14-2-7-17(12-19(14)23)25-21(27)13-26-18(9-11-22(28)29)8-10-20(26)15-3-5-16(24)6-4-15/h2-8,10,12H,9,11,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyZIDLLMGLSZNLOO-UHFFFAOYSA-N
XLogP4.91
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
CID 3470195
3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
CID 3532047
N-(3-chloro-4-methylphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 91887414
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997773
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3637763
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370568

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 18891631) is 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is ZIDLLMGLSZNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-14-2-7-17(12-19(14)23)25-21(27)13-26-18(9-11-22(28)29)8-10-20(26)15-3-5-16(24)6-4-15/h2-8,10,12H,9,11,13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 414.86 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).