5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine

C21H17F2N7O — CID 162722414

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc21
InChIInChI=1S/C21H17F2N7O/c1-29-17-7-6-14(8-15(17)26-21(29)24)16-10-30(11-25-16)9-12-2-4-13(5-3-12)19-27-28-20(31-19)18(22)23/h2-8,10-11,18H,9H2,1H3,(H2,24,26)
InChIKeyYEUSHAXCLQEJJV-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.05
Rot. Bonds5

About 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722414) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722414
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc21
InChIInChI=1S/C21H17F2N7O/c1-29-17-7-6-14(8-15(17)26-21(29)24)16-10-30(11-25-16)9-12-2-4-13(5-3-12)19-27-28-20(31-19)18(22)23/h2-8,10-11,18H,9H2,1H3,(H2,24,26)
InChIKeyYEUSHAXCLQEJJV-UHFFFAOYSA-N
XLogP4.05
TPSA100.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine (CID 162722414) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc21.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is YEUSHAXCLQEJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-29-17-7-6-14(8-15(17)26-21(29)24)16-10-30(11-25-16)9-12-2-4-13(5-3-12)19-27-28-20(31-19)18(22)23/h2-8,10-11,18H,9H2,1H3,(H2,24,26).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 421.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).