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

C25H22FN5O — CID 66679405

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22FN5O/c1-16-14-31(15-27-16)21-12-11-19(13-23(21)32-3)28-20-5-4-6-22-24(20)29-25(30(22)2)17-7-9-18(26)10-8-17/h4-15,28H,1-3H3
InChIKeyCBZHFCPGQAUEJE-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.63
Rot. Bonds5

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

2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 66679405) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID66679405
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22FN5O/c1-16-14-31(15-27-16)21-12-11-19(13-23(21)32-3)28-20-5-4-6-22-24(20)29-25(30(22)2)17-7-9-18(26)10-8-17/h4-15,28H,1-3H3
InChIKeyCBZHFCPGQAUEJE-UHFFFAOYSA-N
XLogP5.63
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 66679405) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is CBZHFCPGQAUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-16-14-31(15-27-16)21-12-11-19(13-23(21)32-3)28-20-5-4-6-22-24(20)29-25(30(22)2)17-7-9-18(26)10-8-17/h4-15,28H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 427.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 66679405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).