N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

C27H28FN3O2 — CID 16983044

IUPACN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
SMILESCc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3F)nc3ccccc32)c1
InChIInChI=1S/C27H28FN3O2/c1-19-16-20(2)18-21(17-19)33-15-14-31-25-11-6-5-10-24(25)30-26(31)12-7-13-29-27(32)22-8-3-4-9-23(22)28/h3-6,8-11,16-18H,7,12-15H2,1-2H3,(H,29,32)
InChIKeyHVFRVEOEOSPKPH-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.23
Rot. Bonds9

About N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (PubChem CID 16983044) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
PubChem CID16983044
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
SMILESCc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3F)nc3ccccc32)c1
InChIInChI=1S/C27H28FN3O2/c1-19-16-20(2)18-21(17-19)33-15-14-31-25-11-6-5-10-24(25)30-26(31)12-7-13-29-27(32)22-8-3-4-9-23(22)28/h3-6,8-11,16-18H,7,12-15H2,1-2H3,(H,29,32)
InChIKeyHVFRVEOEOSPKPH-UHFFFAOYSA-N
XLogP5.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982404
N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
CID 16989987
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
CID 16990011
2-chloro-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989844
2-fluoro-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16983106
2-fluoro-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983062
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991275
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988521
2-fluoro-N-[3-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983065
N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981475
2-fluoro-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007843
2-methyl-N-[5-[1-(2-phenoxyethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16989479

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (CID 16983044) is N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is Cc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3F)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?
The InChIKey is HVFRVEOEOSPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-19-16-20(2)18-21(17-19)33-15-14-31-25-11-6-5-10-24(25)30-26(31)12-7-13-29-27(32)22-8-3-4-9-23(22)28/h3-6,8-11,16-18H,7,12-15H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?
N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is sourced from PubChem (CID 16983044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).