1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one

C23H22F2N4O — CID 123353333

IUPAC1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
SMILESO=C1C/C(=N\C2CCCCC2)C(c2cccc(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H22F2N4O/c24-17-8-4-7-16(22(17)25)23-20(28-14-5-2-1-3-6-14)12-21(30)29(23)15-9-10-18-19(11-15)27-13-26-18/h4,7-11,13-14,23H,1-3,5-6,12H2,(H,26,27)/b28-20+
InChIKeyVJCGFASVYNTUPR-VFCFBJKWSA-N
MW408.45 g/mol
LogP5.09
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one

1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one (PubChem CID 123353333) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
PubChem CID123353333
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
SMILESO=C1C/C(=N\C2CCCCC2)C(c2cccc(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H22F2N4O/c24-17-8-4-7-16(22(17)25)23-20(28-14-5-2-1-3-6-14)12-21(30)29(23)15-9-10-18-19(11-15)27-13-26-18/h4,7-11,13-14,23H,1-3,5-6,12H2,(H,26,27)/b28-20+
InChIKeyVJCGFASVYNTUPR-VFCFBJKWSA-N
XLogP5.09
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one (CID 123353333) is 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one is O=C1C/C(=N\C2CCCCC2)C(c2cccc(F)c2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one?
The InChIKey is VJCGFASVYNTUPR-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-17-8-4-7-16(22(17)25)23-20(28-14-5-2-1-3-6-14)12-21(30)29(23)15-9-10-18-19(11-15)27-13-26-18/h4,7-11,13-14,23H,1-3,5-6,12H2,(H,26,27)/b28-20+.
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one?
1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one has a molecular weight of 408.45 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 123353333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).