1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine

C31H26FN5O — CID 91444450

IUPAC1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine
SMILESCOc1cc(-c2ccc3c(nc(-c4ccc(F)cc4)n3Cc3ccccc3)c2N)ccc1-n1cnc(C)c1
InChIInChI=1S/C31H26FN5O/c1-20-17-36(19-34-20)26-14-10-23(16-28(26)38-2)25-13-15-27-30(29(25)33)35-31(22-8-11-24(32)12-9-22)37(27)18-21-6-4-3-5-7-21/h3-17,19H,18,33H2,1-2H3
InChIKeyVBFPGKRHAHXREA-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.64
Rot. Bonds6

About 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine

1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine (PubChem CID 91444450) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine.

Molecular Properties

Compound Name1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine
PubChem CID91444450
Molecular FormulaC31H26FN5O
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine
SMILESCOc1cc(-c2ccc3c(nc(-c4ccc(F)cc4)n3Cc3ccccc3)c2N)ccc1-n1cnc(C)c1
InChIInChI=1S/C31H26FN5O/c1-20-17-36(19-34-20)26-14-10-23(16-28(26)38-2)25-13-15-27-30(29(25)33)35-31(22-8-11-24(32)12-9-22)37(27)18-21-6-4-3-5-7-21/h3-17,19H,18,33H2,1-2H3
InChIKeyVBFPGKRHAHXREA-UHFFFAOYSA-N
XLogP6.64
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
6-Methoxy-3,4-dimethyl-1-(3-methyl-4-pyridinyl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
CID 49821627
1,8-Bis(2-fluoro-3-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
CID 127038170
6-Methoxy-3,4-dimethyl-1,8-dipyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038509
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-4-ylimidazo[1,5-a]quinoxaline
CID 127038511
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-1-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038512
1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-4-ylimidazo[1,5-a]quinoxaline
CID 127038513
1-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038868
1-(2-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127038869
1-(2-Fluoro-4-pyridinyl)-6-methoxy-3,4-dimethyl-8-pyridin-3-ylimidazo[1,5-a]quinoxaline
CID 127040517
2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-((2-methoxypyridin-3-yl)methyl)-4-(trifluoromethyl)-1H-benzo[d]imidazole
CID 24753709

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine?
The IUPAC name of 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine (CID 91444450) is 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine.
What is the SMILES notation for 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine?
The canonical SMILES for 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine is COc1cc(-c2ccc3c(nc(-c4ccc(F)cc4)n3Cc3ccccc3)c2N)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine?
The InChIKey is VBFPGKRHAHXREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O/c1-20-17-36(19-34-20)26-14-10-23(16-28(26)38-2)25-13-15-27-30(29(25)33)35-31(22-8-11-24(32)12-9-22)37(27)18-21-6-4-3-5-7-21/h3-17,19H,18,33H2,1-2H3.
What are the key properties of 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine?
1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine has a molecular weight of 503.58 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine is sourced from PubChem (CID 91444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).