[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate

C29H27F4N2O3+ — CID 24774702

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1)C2)c1ccccc1
InChIInChI=1S/C29H27F4N2O3/c30-22-7-4-8-23(15-22)34(16-19-13-24(31)28(33)25(32)14-19)29(37)38-27-18-35(11-9-21(27)10-12-35)17-26(36)20-5-2-1-3-6-20/h1-8,13-15,21,27H,9-12,16-18H2/q+1/t21?,27-,35?/m0/s1
InChIKeySMQBYKVOVZHCQK-AMSMYJGSSA-N
MW527.54 g/mol
LogP5.88
Rot. Bonds7

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 24774702) has the molecular formula C29H27F4N2O3+ and a molecular weight of 527.54 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
PubChem CID24774702
Molecular FormulaC29H27F4N2O3+
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1)C2)c1ccccc1
InChIInChI=1S/C29H27F4N2O3/c30-22-7-4-8-23(15-22)34(16-19-13-24(31)28(33)25(32)14-19)29(37)38-27-18-35(11-9-21(27)10-12-35)17-26(36)20-5-2-1-3-6-20/h1-8,13-15,21,27H,9-12,16-18H2/q+1/t21?,27-,35?/m0/s1
InChIKeySMQBYKVOVZHCQK-AMSMYJGSSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (CID 24774702) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is SMQBYKVOVZHCQK-AMSMYJGSSA-N. The full InChI is InChI=1S/C29H27F4N2O3/c30-22-7-4-8-23(15-22)34(16-19-13-24(31)28(33)25(32)14-19)29(37)38-27-18-35(11-9-21(27)10-12-35)17-26(36)20-5-2-1-3-6-20/h1-8,13-15,21,27H,9-12,16-18H2/q+1/t21?,27-,35?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 527.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 24774702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).