2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine

C26H24FN5O — CID 66679447

IUPAC2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O/c1-17-15-32(16-28-17)22-12-11-20(14-24(22)33-3)29-21-5-4-6-23-26(21)30-25(31(23)2)13-18-7-9-19(27)10-8-18/h4-12,14-16,29H,13H2,1-3H3
InChIKeyNIPRNOLKWXJBCK-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.55
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine

2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 66679447) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID66679447
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O/c1-17-15-32(16-28-17)22-12-11-20(14-24(22)33-3)29-21-5-4-6-23-26(21)30-25(31(23)2)13-18-7-9-19(27)10-8-18/h4-12,14-16,29H,13H2,1-3H3
InChIKeyNIPRNOLKWXJBCK-UHFFFAOYSA-N
XLogP5.55
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 66679447) is 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is NIPRNOLKWXJBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-17-15-32(16-28-17)22-12-11-20(14-24(22)33-3)29-21-5-4-6-23-26(21)30-25(31(23)2)13-18-7-9-19(27)10-8-18/h4-12,14-16,29H,13H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 441.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 66679447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).