[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate

C29H29F4N2O3+ — CID 10393952

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H29F4N2O3/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24/h1-8,15-17,21,27H,9-14,18-19H2/q+1/t21?,27-,35?/m0/s1
InChIKeyCNWBYOPCIWGBPG-AMSMYJGSSA-N
MW529.55 g/mol
LogP6.07
Rot. Bonds8

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

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 10393952) has the molecular formula C29H29F4N2O3+ and a molecular weight of 529.55 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
PubChem CID10393952
Molecular FormulaC29H29F4N2O3+
Molecular Weight529.55 g/mol
Exact Mass529.21
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H29F4N2O3/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24/h1-8,15-17,21,27H,9-14,18-19H2/q+1/t21?,27-,35?/m0/s1
InChIKeyCNWBYOPCIWGBPG-AMSMYJGSSA-N
XLogP6.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.07
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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (CID 10393952) is [(3R)-1-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is CNWBYOPCIWGBPG-AMSMYJGSSA-N. The full InChI is InChI=1S/C29H29F4N2O3/c30-22-5-4-6-23(17-22)34(18-20-15-25(31)28(33)26(32)16-20)29(36)38-27-19-35(11-9-21(27)10-12-35)13-14-37-24-7-2-1-3-8-24/h1-8,15-17,21,27H,9-14,18-19H2/q+1/t21?,27-,35?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 529.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 10393952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).