benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H25F4NO3 — CID 171942910

IUPACbenzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(C(F)(F)F)cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25F4NO3/c26-22-14-19(25(27,28)29)10-9-17(22)13-23(31)18-11-20-7-4-8-21(12-18)30(20)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-13,15H2
InChIKeyHZXJUSXOCAIPRX-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.93
Rot. Bonds5

About benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942910) has the molecular formula C25H25F4NO3 and a molecular weight of 463.47 g/mol. Its IUPAC name is benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942910
Molecular FormulaC25H25F4NO3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC Namebenzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(C(F)(F)F)cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25F4NO3/c26-22-14-19(25(27,28)29)10-9-17(22)13-23(31)18-11-20-7-4-8-21(12-18)30(20)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-13,15H2
InChIKeyHZXJUSXOCAIPRX-UHFFFAOYSA-N
XLogP5.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942910) is benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1ccc(C(F)(F)F)cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HZXJUSXOCAIPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO3/c26-22-14-19(25(27,28)29)10-9-17(22)13-23(31)18-11-20-7-4-8-21(12-18)30(20)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18,20-21H,4,7-8,11-13,15H2.
What are the key properties of benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).