1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one

C23H22ClFN6O2 — CID 69296113

IUPAC1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one
SMILESCCC/N=C1/C(c2ccc(Cl)c(F)c2)N(c2ccc3nc[nH]c3c2)C(=O)N1N1CCCC1=O
InChIInChI=1S/C23H22ClFN6O2/c1-2-9-26-22-21(14-5-7-16(24)17(25)11-14)30(15-6-8-18-19(12-15)28-13-27-18)23(33)31(22)29-10-3-4-20(29)32/h5-8,11-13,21H,2-4,9-10H2,1H3,(H,27,28)/b26-22-
InChIKeyLHFDVYQXMLUKJZ-ROMGYVFFSA-N
MW468.92 g/mol
LogP4.68
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one

1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one (PubChem CID 69296113) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one
PubChem CID69296113
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one
SMILESCCC/N=C1/C(c2ccc(Cl)c(F)c2)N(c2ccc3nc[nH]c3c2)C(=O)N1N1CCCC1=O
InChIInChI=1S/C23H22ClFN6O2/c1-2-9-26-22-21(14-5-7-16(24)17(25)11-14)30(15-6-8-18-19(12-15)28-13-27-18)23(33)31(22)29-10-3-4-20(29)32/h5-8,11-13,21H,2-4,9-10H2,1H3,(H,27,28)/b26-22-
InChIKeyLHFDVYQXMLUKJZ-ROMGYVFFSA-N
XLogP4.68
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one (CID 69296113) is 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one is CCC/N=C1/C(c2ccc(Cl)c(F)c2)N(c2ccc3nc[nH]c3c2)C(=O)N1N1CCCC1=O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one?
The InChIKey is LHFDVYQXMLUKJZ-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-2-9-26-22-21(14-5-7-16(24)17(25)11-14)30(15-6-8-18-19(12-15)28-13-27-18)23(33)31(22)29-10-3-4-20(29)32/h5-8,11-13,21H,2-4,9-10H2,1H3,(H,27,28)/b26-22-.
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one has a molecular weight of 468.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-fluorophenyl)-3-(2-oxopyrrolidin-1-yl)-4-propyliminoimidazolidin-2-one is sourced from PubChem (CID 69296113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).