N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

C27H28FN3O4 — CID 16983959

IUPACN-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28FN3O4/c1-33-23-15-19(16-24(34-2)26(23)35-3)27(32)29-14-6-9-25-30-21-7-4-5-8-22(21)31(25)17-18-10-12-20(28)13-11-18/h4-5,7-8,10-13,15-16H,6,9,14,17H2,1-3H3,(H,29,32)
InChIKeyBRFNHZYWDLLMFQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.61
Rot. Bonds10

About N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 16983959) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
PubChem CID16983959
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28FN3O4/c1-33-23-15-19(16-24(34-2)26(23)35-3)27(32)29-14-6-9-25-30-21-7-4-5-8-22(21)31(25)17-18-10-12-20(28)13-11-18/h4-5,7-8,10-13,15-16H,6,9,14,17H2,1-3H3,(H,29,32)
InChIKeyBRFNHZYWDLLMFQ-UHFFFAOYSA-N
XLogP4.61
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991086
N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982855
3,4,5-trimethoxy-N-[3-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16983949
N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983804
N-[3-(1-decylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CID 16983942
3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991095
3,4,5-trimethoxy-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991076
N-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008546
3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991134
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
CID 16990908
4-fluoro-N-[3-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16984458
N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008549

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (CID 16983959) is N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is BRFNHZYWDLLMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-33-23-15-19(16-24(34-2)26(23)35-3)27(32)29-14-6-9-25-30-21-7-4-5-8-22(21)31(25)17-18-10-12-20(28)13-11-18/h4-5,7-8,10-13,15-16H,6,9,14,17H2,1-3H3,(H,29,32).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 477.54 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16983959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).