1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine

C29H25F2N3O — CID 71044535

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3cc(-c4ccccc4)ccc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C29H25F2N3O/c1-29(30,31)25-11-7-6-10-22(25)19-34-27-17-12-21(20-8-4-3-5-9-20)18-26(27)33-28(34)32-23-13-15-24(35-2)16-14-23/h3-18H,19H2,1-2H3,(H,32,33)
InChIKeyGYQKQKZWNLNYPU-UHFFFAOYSA-N
MW469.54 g/mol
LogP7.62
Rot. Bonds7

About 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine

1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine (PubChem CID 71044535) has the molecular formula C29H25F2N3O and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine
PubChem CID71044535
Molecular FormulaC29H25F2N3O
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3cc(-c4ccccc4)ccc3n2Cc2ccccc2C(C)(F)F)cc1
InChIInChI=1S/C29H25F2N3O/c1-29(30,31)25-11-7-6-10-22(25)19-34-27-17-12-21(20-8-4-3-5-9-20)18-26(27)33-28(34)32-23-13-15-24(35-2)16-14-23/h3-18H,19H2,1-2H3,(H,32,33)
InChIKeyGYQKQKZWNLNYPU-UHFFFAOYSA-N
XLogP7.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine (CID 71044535) is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine is COc1ccc(Nc2nc3cc(-c4ccccc4)ccc3n2Cc2ccccc2C(C)(F)F)cc1.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine?
The InChIKey is GYQKQKZWNLNYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O/c1-29(30,31)25-11-7-6-10-22(25)19-34-27-17-12-21(20-8-4-3-5-9-20)18-26(27)33-28(34)32-23-13-15-24(35-2)16-14-23/h3-18H,19H2,1-2H3,(H,32,33).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine?
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine has a molecular weight of 469.54 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine is sourced from PubChem (CID 71044535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).