N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C22H21FN4O2 — CID 2632481

IUPACN-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC(=O)Nc1ccc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-12-21(15(2)27(14)20-10-6-18(23)7-11-20)22(29)26-24-13-17-4-8-19(9-5-17)25-16(3)28/h4-13H,1-3H3,(H,25,28)(H,26,29)
InChIKeyZUCLIUHGSWNZIS-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.96
Rot. Bonds5

About N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 2632481) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID2632481
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC(=O)Nc1ccc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-12-21(15(2)27(14)20-10-6-18(23)7-11-20)22(29)26-24-13-17-4-8-19(9-5-17)25-16(3)28/h4-13H,1-3H3,(H,25,28)(H,26,29)
InChIKeyZUCLIUHGSWNZIS-UHFFFAOYSA-N
XLogP3.96
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 2632481) is N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is CC(=O)Nc1ccc(C=NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ZUCLIUHGSWNZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-12-21(15(2)27(14)20-10-6-18(23)7-11-20)22(29)26-24-13-17-4-8-19(9-5-17)25-16(3)28/h4-13H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 2632481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).