[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate

C28H27FN4O4 — CID 143868854

IUPAC[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(COC(C)=O)n(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-32(5-2)28(36)19-6-11-22(12-7-19)30-27(35)20-8-15-24-25(16-20)33(23-13-9-21(29)10-14-23)26(31-24)17-37-18(3)34/h6-16H,4-5,17H2,1-3H3,(H,30,35)
InChIKeyYNJWEBCPMFKBJP-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.96
Rot. Bonds8

About [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate

[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate (PubChem CID 143868854) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
PubChem CID143868854
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(COC(C)=O)n(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-32(5-2)28(36)19-6-11-22(12-7-19)30-27(35)20-8-15-24-25(16-20)33(23-13-9-21(29)10-14-23)26(31-24)17-37-18(3)34/h6-16H,4-5,17H2,1-3H3,(H,30,35)
InChIKeyYNJWEBCPMFKBJP-UHFFFAOYSA-N
XLogP4.96
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate with MolForge

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 70964039
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
CID 143868988
N-[4-(diethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39694099
3-(4-fluorophenyl)-N-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl]-2-methylbenzimidazole-5-carboxamide
CID 143868930
4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-diethylbenzamide
CID 40512293
N-[4-(diethylcarbamoyl)phenyl]-2-methyl-3-piperidin-4-ylbenzimidazole-5-carboxamide
CID 70964094
3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
CID 70964233
3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
CID 70964298
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
1-N-(3,4-difluorophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048473
N-(4-fluorophenyl)-3-methylbenzimidazole-5-carboxamide
CID 110469160
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate?
The IUPAC name of [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate (CID 143868854) is [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate.
What is the SMILES notation for [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate?
The canonical SMILES for [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate is CCN(CC)C(=O)c1ccc(NC(=O)c2ccc3nc(COC(C)=O)n(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate?
The InChIKey is YNJWEBCPMFKBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-32(5-2)28(36)19-6-11-22(12-7-19)30-27(35)20-8-15-24-25(16-20)33(23-13-9-21(29)10-14-23)26(31-24)17-37-18(3)34/h6-16H,4-5,17H2,1-3H3,(H,30,35).
What are the key properties of [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate?
[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate has a molecular weight of 502.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate is sourced from PubChem (CID 143868854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).