2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide

C31H44FN3O — CID 17007744

IUPAC2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)c2ccccc2F)nc2ccccc21
InChIInChI=1S/C31H44FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-35-29-23-18-17-22-28(29)34-30(35)25-33-31(36)26-20-15-16-21-27(26)32/h15-18,20-23H,2-14,19,24-25H2,1H3,(H,33,36)
InChIKeyPTADECCBBRRAPU-UHFFFAOYSA-N
MW493.71 g/mol
LogP8.59
Rot. Bonds18

About 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide

2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide (PubChem CID 17007744) has the molecular formula C31H44FN3O and a molecular weight of 493.71 g/mol. Its IUPAC name is 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide
PubChem CID17007744
Molecular FormulaC31H44FN3O
Molecular Weight493.71 g/mol
Exact Mass493.35
IUPAC Name2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)c2ccccc2F)nc2ccccc21
InChIInChI=1S/C31H44FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-35-29-23-18-17-22-28(29)34-30(35)25-33-31(36)26-20-15-16-21-27(26)32/h15-18,20-23H,2-14,19,24-25H2,1H3,(H,33,36)
InChIKeyPTADECCBBRRAPU-UHFFFAOYSA-N
XLogP8.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 17006783
N-[(1-butylbenzimidazol-2-yl)methyl]-2-methylbenzamide
CID 17006780
N-[[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-fluorobenzamide
CID 17007826
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007726
2-fluoro-N-[[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007837
2,4-dimethyl-N-[(1-nonylbenzimidazol-2-yl)methyl]benzamide
CID 17006948
2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
CID 17006363
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
2-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007822
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide (CID 17007744) is 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide is CCCCCCCCCCCCCCCCn1c(CNC(=O)c2ccccc2F)nc2ccccc21.
What is the InChIKey of 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide?
The InChIKey is PTADECCBBRRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-35-29-23-18-17-22-28(29)34-30(35)25-33-31(36)26-20-15-16-21-27(26)32/h15-18,20-23H,2-14,19,24-25H2,1H3,(H,33,36).
What are the key properties of 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide?
2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide has a molecular weight of 493.71 g/mol, XLogP of 8.59, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 17007744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).