3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one

C25H30F2N2O2 — CID 158443918

IUPAC3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESCNC(C(=O)N1C2CCC1CC(C)C2)C(F)(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H30F2N2O2/c1-17-14-20-10-11-21(15-17)29(20)24(30)23(28-2)25(26,27)19-8-12-22(13-9-19)31-16-18-6-4-3-5-7-18/h3-9,12-13,17,20-21,23,28H,10-11,14-16H2,1-2H3
InChIKeyXACAHKNPILCJQJ-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.73
Rot. Bonds7

About 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one

3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one (PubChem CID 158443918) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
PubChem CID158443918
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESCNC(C(=O)N1C2CCC1CC(C)C2)C(F)(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H30F2N2O2/c1-17-14-20-10-11-21(15-17)29(20)24(30)23(28-2)25(26,27)19-8-12-22(13-9-19)31-16-18-6-4-3-5-7-18/h3-9,12-13,17,20-21,23,28H,10-11,14-16H2,1-2H3
InChIKeyXACAHKNPILCJQJ-UHFFFAOYSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one (CID 158443918) is 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one is CNC(C(=O)N1C2CCC1CC(C)C2)C(F)(F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The InChIKey is XACAHKNPILCJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-17-14-20-10-11-21(15-17)29(20)24(30)23(28-2)25(26,27)19-8-12-22(13-9-19)31-16-18-6-4-3-5-7-18/h3-9,12-13,17,20-21,23,28H,10-11,14-16H2,1-2H3.
What are the key properties of 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one has a molecular weight of 428.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(methylamino)-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 158443918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).