[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C22H23F3N2O2 — CID 54583840

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C22H23F3N2O2/c1-14-3-2-4-17(9-14)27(12-16-10-19(24)20(25)11-18(16)23)22(28)29-21-13-26-7-5-15(21)6-8-26/h2-4,9-11,15,21H,5-8,12-13H2,1H3/t21-/m0/s1
InChIKeyWRQCVLFZYUVEBT-NRFANRHFSA-N
MW404.43 g/mol
LogP4.65
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 54583840) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID54583840
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C22H23F3N2O2/c1-14-3-2-4-17(9-14)27(12-16-10-19(24)20(25)11-18(16)23)22(28)29-21-13-26-7-5-15(21)6-8-26/h2-4,9-11,15,21H,5-8,12-13H2,1H3/t21-/m0/s1
InChIKeyWRQCVLFZYUVEBT-NRFANRHFSA-N
XLogP4.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 54583840) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is WRQCVLFZYUVEBT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-14-3-2-4-17(9-14)27(12-16-10-19(24)20(25)11-18(16)23)22(28)29-21-13-26-7-5-15(21)6-8-26/h2-4,9-11,15,21H,5-8,12-13H2,1H3/t21-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 404.43 g/mol, XLogP of 4.65, 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-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 54583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).