5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine

C20H15F3N8O — CID 169049714

IUPAC5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILES[2H]C([2H])(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc3c(c2)nc(N)n3C)nn1
InChIInChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25)/i8D2
InChIKeyYOKUXCJPTNCHJV-MGVXTIMCSA-N
MW442.40 g/mol
LogP3.59
Rot. Bonds5

About 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine

5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (PubChem CID 169049714) has the molecular formula C20H15F3N8O and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
PubChem CID169049714
Molecular FormulaC20H15F3N8O
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILES[2H]C([2H])(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc3c(c2)nc(N)n3C)nn1
InChIInChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25)/i8D2
InChIKeyYOKUXCJPTNCHJV-MGVXTIMCSA-N
XLogP3.59
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[1-[dideuterio-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722864
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443579
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(difluoromethyl)-5-[4-[(4-pyridin-4-yltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162767605
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443337
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162442908
2-[2-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]propan-2-yl]pyridin-4-amine
CID 162722687
2-(difluoromethyl)-5-[5-[(4-phenyltriazol-1-yl)methyl]-2-pyridinyl]-1,3,4-oxadiazole
CID 162767602
2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443058

Frequently Asked Questions

What is the IUPAC name of 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (CID 169049714) is 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is [2H]C([2H])(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc3c(c2)nc(N)n3C)nn1.
What is the InChIKey of 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is YOKUXCJPTNCHJV-MGVXTIMCSA-N. The full InChI is InChI=1S/C20H15F3N8O/c1-30-16-5-3-11(7-14(16)25-20(30)24)15-9-31(29-26-15)8-10-2-4-12(13(21)6-10)18-27-28-19(32-18)17(22)23/h2-7,9,17H,8H2,1H3,(H2,24,25)/i8D2.
What are the key properties of 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 442.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[dideuterio-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 169049714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).