1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one

C22H21FN4O — CID 155744206

IUPAC1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one
SMILESNc1cc(N2C(=O)CCC2c2ccccc2)ccc1N(N)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c23-16-6-8-17(9-7-16)27(25)21-11-10-18(14-19(21)24)26-20(12-13-22(26)28)15-4-2-1-3-5-15/h1-11,14,20H,12-13,24-25H2
InChIKeyQLKUXUDCGOFLFX-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.29
Rot. Bonds4

About 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one

1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one (PubChem CID 155744206) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one
PubChem CID155744206
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one
SMILESNc1cc(N2C(=O)CCC2c2ccccc2)ccc1N(N)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c23-16-6-8-17(9-7-16)27(25)21-11-10-18(14-19(21)24)26-20(12-13-22(26)28)15-4-2-1-3-5-15/h1-11,14,20H,12-13,24-25H2
InChIKeyQLKUXUDCGOFLFX-UHFFFAOYSA-N
XLogP4.29
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one?
The IUPAC name of 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one (CID 155744206) is 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one?
The canonical SMILES for 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one is Nc1cc(N2C(=O)CCC2c2ccccc2)ccc1N(N)c1ccc(F)cc1.
What is the InChIKey of 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one?
The InChIKey is QLKUXUDCGOFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-16-6-8-17(9-7-16)27(25)21-11-10-18(14-19(21)24)26-20(12-13-22(26)28)15-4-2-1-3-5-15/h1-11,14,20H,12-13,24-25H2.
What are the key properties of 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one?
1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one has a molecular weight of 376.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(N-amino-4-fluoroanilino)phenyl]-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 155744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).