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

C25H21F2N5O — CID 66679335

IUPAC2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F2N5O/c1-15-13-32(14-28-15)21-10-8-17(12-23(21)33-3)29-20-5-4-6-22-24(20)30-25(31(22)2)18-9-7-16(26)11-19(18)27/h4-14,29H,1-3H3
InChIKeyOABVPHMXGVFMQT-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.76
Rot. Bonds5

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

2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 66679335) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID66679335
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F2N5O/c1-15-13-32(14-28-15)21-10-8-17(12-23(21)33-3)29-20-5-4-6-22-24(20)30-25(31(22)2)18-9-7-16(26)11-19(18)27/h4-14,29H,1-3H3
InChIKeyOABVPHMXGVFMQT-UHFFFAOYSA-N
XLogP5.76
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 66679335) is 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is OABVPHMXGVFMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-15-13-32(14-28-15)21-10-8-17(12-23(21)33-3)29-20-5-4-6-22-24(20)30-25(31(22)2)18-9-7-16(26)11-19(18)27/h4-14,29H,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 445.47 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 66679335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).