[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C26H26F2N4O2 — CID 121372072

IUPAC[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-c2cccc(OC(F)F)c2)C3)n1
InChIInChI=1S/C26H26F2N4O2/c1-16-12-17(2)30-26(29-16)32-19-10-11-20(32)15-31(14-19)24(33)23-9-4-3-8-22(23)18-6-5-7-21(13-18)34-25(27)28/h3-9,12-13,19-20,25H,10-11,14-15H2,1-2H3
InChIKeyXENZKTMFMAIIJE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.86
Rot. Bonds5

About [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 121372072) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID121372072
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-c2cccc(OC(F)F)c2)C3)n1
InChIInChI=1S/C26H26F2N4O2/c1-16-12-17(2)30-26(29-16)32-19-10-11-20(32)15-31(14-19)24(33)23-9-4-3-8-22(23)18-6-5-7-21(13-18)34-25(27)28/h3-9,12-13,19-20,25H,10-11,14-15H2,1-2H3
InChIKeyXENZKTMFMAIIJE-UHFFFAOYSA-N
XLogP4.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 121372072) is [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is Cc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-c2cccc(OC(F)F)c2)C3)n1.
What is the InChIKey of [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is XENZKTMFMAIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-16-12-17(2)30-26(29-16)32-19-10-11-20(32)15-31(14-19)24(33)23-9-4-3-8-22(23)18-6-5-7-21(13-18)34-25(27)28/h3-9,12-13,19-20,25H,10-11,14-15H2,1-2H3.
What are the key properties of [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
[2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 464.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(difluoromethoxy)phenyl]phenyl]-[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 121372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).