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

C29H26F5N2O3+ — CID 24774706

IUPAC[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1
InChIInChI=1S/C29H26F5N2O3/c30-21-6-4-19(5-7-21)26(37)16-36-10-8-20(9-11-36)27(17-36)39-29(38)35(23-3-1-2-22(31)14-23)15-18-12-24(32)28(34)25(33)13-18/h1-7,12-14,20,27H,8-11,15-17H2/q+1/t20?,27-,36?/m0/s1
InChIKeyDQLBTICHGIMXLP-GCLLAJJUSA-N
MW545.53 g/mol
LogP6.02
Rot. Bonds7

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

[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 24774706) has the molecular formula C29H26F5N2O3+ and a molecular weight of 545.53 g/mol. Its IUPAC name is [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-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-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
PubChem CID24774706
Molecular FormulaC29H26F5N2O3+
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1
InChIInChI=1S/C29H26F5N2O3/c30-21-6-4-19(5-7-21)26(37)16-36-10-8-20(9-11-36)27(17-36)39-29(38)35(23-3-1-2-22(31)14-23)15-18-12-24(32)28(34)25(33)13-18/h1-7,12-14,20,27H,8-11,15-17H2/q+1/t20?,27-,36?/m0/s1
InChIKeyDQLBTICHGIMXLP-GCLLAJJUSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 56.02
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-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-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate (CID 24774706) is [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-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-(4-fluorophenyl)-2-oxoethyl]-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-(4-fluorophenyl)-2-oxoethyl]-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)c1ccc(F)cc1.
What is the InChIKey of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is DQLBTICHGIMXLP-GCLLAJJUSA-N. The full InChI is InChI=1S/C29H26F5N2O3/c30-21-6-4-19(5-7-21)26(37)16-36-10-8-20(9-11-36)27(17-36)39-29(38)35(23-3-1-2-22(31)14-23)15-18-12-24(32)28(34)25(33)13-18/h1-7,12-14,20,27H,8-11,15-17H2/q+1/t20?,27-,36?/m0/s1.
What are the key properties of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 545.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 24774706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).