4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one

C24H21FN3O+ — CID 4995525

IUPAC4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
SMILESO=C1CC(c2[nH]c3ccccc3[n+]2Cc2ccc(F)cc2)CN1c1ccccc1
InChIInChI=1S/C24H20FN3O/c25-19-12-10-17(11-13-19)15-28-22-9-5-4-8-21(22)26-24(28)18-14-23(29)27(16-18)20-6-2-1-3-7-20/h1-13,18H,14-16H2/p+1
InChIKeySGSCIFKCECPHPZ-UHFFFAOYSA-O
MW386.45 g/mol
LogP4.16
Rot. Bonds4

About 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one

4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 4995525) has the molecular formula C24H21FN3O+ and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
PubChem CID4995525
Molecular FormulaC24H21FN3O+
Molecular Weight386.45 g/mol
Exact Mass386.17
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
SMILESO=C1CC(c2[nH]c3ccccc3[n+]2Cc2ccc(F)cc2)CN1c1ccccc1
InChIInChI=1S/C24H20FN3O/c25-19-12-10-17(11-13-19)15-28-22-9-5-4-8-21(22)26-24(28)18-14-23(29)27(16-18)20-6-2-1-3-7-20/h1-13,18H,14-16H2/p+1
InChIKeySGSCIFKCECPHPZ-UHFFFAOYSA-O
XLogP4.16
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one (CID 4995525) is 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one is O=C1CC(c2[nH]c3ccccc3[n+]2Cc2ccc(F)cc2)CN1c1ccccc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is SGSCIFKCECPHPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20FN3O/c25-19-12-10-17(11-13-19)15-28-22-9-5-4-8-21(22)26-24(28)18-14-23(29)27(16-18)20-6-2-1-3-7-20/h1-13,18H,14-16H2/p+1.
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 386.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 4995525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).