methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate

C26H24ClFN4O3 — CID 172632946

IUPACmethyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCNCC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C26H24ClFN4O3/c1-35-25(33)21-4-2-3-17(24(21)28)16-31-22-10-5-18(27)15-23(22)32(26(31)34)20-8-6-19(7-9-20)30-13-11-29-12-14-30/h2-10,15,29H,11-14,16H2,1H3
InChIKeyHTNVEISZWMHLMQ-UHFFFAOYSA-N
MW494.95 g/mol
LogP3.83
Rot. Bonds5

About methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 172632946) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
PubChem CID172632946
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Namemethyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCNCC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C26H24ClFN4O3/c1-35-25(33)21-4-2-3-17(24(21)28)16-31-22-10-5-18(27)15-23(22)32(26(31)34)20-8-6-19(7-9-20)30-13-11-29-12-14-30/h2-10,15,29H,11-14,16H2,1H3
InChIKeyHTNVEISZWMHLMQ-UHFFFAOYSA-N
XLogP3.83
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632737
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172633182
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
CID 67226117
2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 172632971
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate (CID 172632946) is methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCNCC4)cc3)c3cc(Cl)ccc32)c1F.
What is the InChIKey of methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is HTNVEISZWMHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-35-25(33)21-4-2-3-17(24(21)28)16-31-22-10-5-18(27)15-23(22)32(26(31)34)20-8-6-19(7-9-20)30-13-11-29-12-14-30/h2-10,15,29H,11-14,16H2,1H3.
What are the key properties of methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate?
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 494.95 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 172632946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).