3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C22H23F2N7O2 — CID 69055070

IUPAC3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc(N2CC3CC2CO3)n1
InChIInChI=1S/C22H23F2N7O2/c23-18(24)19-25-16-3-1-2-4-17(16)31(19)22-27-20(29-8-13-5-6-14(9-29)33-13)26-21(28-22)30-10-15-7-12(30)11-32-15/h1-4,12-15,18H,5-11H2
InChIKeyAJYMTKGERXTRAJ-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.49
Rot. Bonds4

About 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 69055070) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID69055070
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc(N2CC3CC2CO3)n1
InChIInChI=1S/C22H23F2N7O2/c23-18(24)19-25-16-3-1-2-4-17(16)31(19)22-27-20(29-8-13-5-6-14(9-29)33-13)26-21(28-22)30-10-15-7-12(30)11-32-15/h1-4,12-15,18H,5-11H2
InChIKeyAJYMTKGERXTRAJ-UHFFFAOYSA-N
XLogP2.49
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-[4-(benzimidazol-1-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 69001162
(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
CID 42613855
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
CID 58285237
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 54577773
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-1-yl]ethanone
CID 134138249
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 121354718
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-pyridin-3-yloxy-1,3,5-triazin-2-yl]morpholine
CID 58102783
5-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 70254737
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 175347238

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 69055070) is 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc(N2CC3CC2CO3)n1.
What is the InChIKey of 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is AJYMTKGERXTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c23-18(24)19-25-16-3-1-2-4-17(16)31(19)22-27-20(29-8-13-5-6-14(9-29)33-13)26-21(28-22)30-10-15-7-12(30)11-32-15/h1-4,12-15,18H,5-11H2.
What are the key properties of 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 455.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3,5-triazin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 69055070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).