1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide

C26H26FN5O2 — CID 3232134

IUPAC1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H26FN5O2/c1-30-12-14-31(15-13-30)22-9-7-21(8-10-22)28-25(33)19-4-11-24-23(16-19)29-26(34)32(24)17-18-2-5-20(27)6-3-18/h2-11,16H,12-15,17H2,1H3,(H,28,33)(H,29,34)
InChIKeyMKFRXHXTYSRVIZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.52
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 3232134) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID3232134
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C26H26FN5O2/c1-30-12-14-31(15-13-30)22-9-7-21(8-10-22)28-25(33)19-4-11-24-23(16-19)29-26(34)32(24)17-18-2-5-20(27)6-3-18/h2-11,16H,12-15,17H2,1H3,(H,28,33)(H,29,34)
InChIKeyMKFRXHXTYSRVIZ-UHFFFAOYSA-N
XLogP3.52
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 3232134) is 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is MKFRXHXTYSRVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-30-12-14-31(15-13-30)22-9-7-21(8-10-22)28-25(33)19-4-11-24-23(16-19)29-26(34)32(24)17-18-2-5-20(27)6-3-18/h2-11,16H,12-15,17H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 3232134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).