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

C28H25F2N3O2 — CID 46099383

IUPAC3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)NCc3ccccc3F)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F2N3O2/c1-19(34)32-23-10-12-24(13-11-23)33-25(14-16-27(33)20-6-8-22(29)9-7-20)15-17-28(35)31-18-21-4-2-3-5-26(21)30/h2-14,16H,15,17-18H2,1H3,(H,31,35)(H,32,34)
InChIKeyTWEFPUHDRDGRDX-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.63
Rot. Bonds8

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

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 46099383) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID46099383
Molecular FormulaC28H25F2N3O2
Molecular Weight473.52 g/mol
Exact Mass473.19
IUPAC Name3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)NCc3ccccc3F)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F2N3O2/c1-19(34)32-23-10-12-24(13-11-23)33-25(14-16-27(33)20-6-8-22(29)9-7-20)15-17-28(35)31-18-21-4-2-3-5-26(21)30/h2-14,16H,15,17-18H2,1H3,(H,31,35)(H,32,34)
InChIKeyTWEFPUHDRDGRDX-UHFFFAOYSA-N
XLogP5.63
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.63
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

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
CID 46099331
methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
CID 92772213
N'-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]propanediamide
CID 108946285
2-(4-acetamidophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 2537006
3-(4-acetamido-N-acetylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113131097
N-[(2-fluorophenyl)methyl]-3-(2-hydroxyphenyl)propanamide
CID 8571246
N-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 40600143
N-[(2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanamide
CID 110333023
N-[(2-fluorophenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 17493813
2-acetamido-N-[(2-fluorophenyl)methyl]acetamide
CID 110686999
N-[(2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 115139087

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide (CID 46099383) is 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide is CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3ccccc3F)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is TWEFPUHDRDGRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-19(34)32-23-10-12-24(13-11-23)33-25(14-16-27(33)20-6-8-22(29)9-7-20)15-17-28(35)31-18-21-4-2-3-5-26(21)30/h2-14,16H,15,17-18H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide?
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 473.52 g/mol, XLogP of 5.63, 8 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-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46099383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).