[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C28H32F4N4O2 — CID 139444836

IUPAC[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC=CC/C(=N\N(C)C[C@H]1CN2CC[C@H]1CC2COC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C28H32F4N4O2/c1-3-5-26(19-8-10-23(29)11-9-19)34-35(2)16-21-17-36-13-12-20(21)14-25(36)18-38-27(37)33-24-7-4-6-22(15-24)28(30,31)32/h3-4,6-11,15,20-21,25H,1,5,12-14,16-18H2,2H3,(H,33,37)/b34-26+/t20-,21-,25?/m0/s1
InChIKeyXBWVVXHZUWEAMI-DNAGXWPWSA-N
MW532.58 g/mol
LogP6.02
Rot. Bonds9

About [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 139444836) has the molecular formula C28H32F4N4O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID139444836
Molecular FormulaC28H32F4N4O2
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESC=CC/C(=N\N(C)C[C@H]1CN2CC[C@H]1CC2COC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C28H32F4N4O2/c1-3-5-26(19-8-10-23(29)11-9-19)34-35(2)16-21-17-36-13-12-20(21)14-25(36)18-38-27(37)33-24-7-4-6-22(15-24)28(30,31)32/h3-4,6-11,15,20-21,25H,1,5,12-14,16-18H2,2H3,(H,33,37)/b34-26+/t20-,21-,25?/m0/s1
InChIKeyXBWVVXHZUWEAMI-DNAGXWPWSA-N
XLogP6.02
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11943486
N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779613
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 44716362
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
piperidin-4-yl N-[3-(trifluoromethyl)phenyl]carbamate
CID 79337898
[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11943485
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 139444836) is [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is C=CC/C(=N\N(C)C[C@H]1CN2CC[C@H]1CC2COC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XBWVVXHZUWEAMI-DNAGXWPWSA-N. The full InChI is InChI=1S/C28H32F4N4O2/c1-3-5-26(19-8-10-23(29)11-9-19)34-35(2)16-21-17-36-13-12-20(21)14-25(36)18-38-27(37)33-24-7-4-6-22(15-24)28(30,31)32/h3-4,6-11,15,20-21,25H,1,5,12-14,16-18H2,2H3,(H,33,37)/b34-26+/t20-,21-,25?/m0/s1.
What are the key properties of [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?
[(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 532.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[[[(E)-1-(4-fluorophenyl)but-3-enylideneamino]-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 139444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).