benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H23F4NO3 — CID 171942924

IUPACbenzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F4NO3/c25-19-9-16(8-18(13-19)24(26,27)28)10-22(30)17-11-20-6-7-21(12-17)29(20)23(31)32-14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2
InChIKeyCIDGLVPMTONYPB-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.54
Rot. Bonds5

About benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171942924) has the molecular formula C24H23F4NO3 and a molecular weight of 449.44 g/mol. Its IUPAC name is benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171942924
Molecular FormulaC24H23F4NO3
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Namebenzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F4NO3/c25-19-9-16(8-18(13-19)24(26,27)28)10-22(30)17-11-20-6-7-21(12-17)29(20)23(31)32-14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2
InChIKeyCIDGLVPMTONYPB-UHFFFAOYSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171942925
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171942924) is benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CIDGLVPMTONYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3/c25-19-9-16(8-18(13-19)24(26,27)28)10-22(30)17-11-20-6-7-21(12-17)29(20)23(31)32-14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2.
What are the key properties of benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171942924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).