[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride

C21H23ClF2N2O2 — CID 141254188

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
SMILESCl.O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2.ClH/c22-17-6-4-15(5-7-17)13-25(19-3-1-2-18(23)12-19)21(26)27-20-14-24-10-8-16(20)9-11-24;/h1-7,12,16,20H,8-11,13-14H2;1H/t20-;/m0./s1
InChIKeyJIYODZDPSQADCC-BDQAORGHSA-N
MW408.88 g/mol
LogP4.62
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride (PubChem CID 141254188) has the molecular formula C21H23ClF2N2O2 and a molecular weight of 408.88 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
PubChem CID141254188
Molecular FormulaC21H23ClF2N2O2
Molecular Weight408.88 g/mol
Exact Mass408.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
SMILESCl.O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2.ClH/c22-17-6-4-15(5-7-17)13-25(19-3-1-2-18(23)12-19)21(26)27-20-14-24-10-8-16(20)9-11-24;/h1-7,12,16,20H,8-11,13-14H2;1H/t20-;/m0./s1
InChIKeyJIYODZDPSQADCC-BDQAORGHSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride (CID 141254188) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride is Cl.O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(F)cc1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride?
The InChIKey is JIYODZDPSQADCC-BDQAORGHSA-N. The full InChI is InChI=1S/C21H22F2N2O2.ClH/c22-17-6-4-15(5-7-17)13-25(19-3-1-2-18(23)12-19)21(26)27-20-14-24-10-8-16(20)9-11-24;/h1-7,12,16,20H,8-11,13-14H2;1H/t20-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride has a molecular weight of 408.88 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride is sourced from PubChem (CID 141254188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).