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

C20H21F3N2O2S — CID 10024540

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2O2S/c21-16-8-18(23)17(22)7-15(16)10-25(9-13-3-6-28-12-13)20(26)27-19-11-24-4-1-14(19)2-5-24/h3,6-8,12,14,19H,1-2,4-5,9-11H2/t19-/m0/s1
InChIKeyOEFGLYQOZVHIOY-IBGZPJMESA-N
MW410.46 g/mol
LogP4.40
Rot. Bonds5

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 10024540) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID10024540
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2O2S/c21-16-8-18(23)17(22)7-15(16)10-25(9-13-3-6-28-12-13)20(26)27-19-11-24-4-1-14(19)2-5-24/h3,6-8,12,14,19H,1-2,4-5,9-11H2/t19-/m0/s1
InChIKeyOEFGLYQOZVHIOY-IBGZPJMESA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 10024540) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is OEFGLYQOZVHIOY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-16-8-18(23)17(22)7-15(16)10-25(9-13-3-6-28-12-13)20(26)27-19-11-24-4-1-14(19)2-5-24/h3,6-8,12,14,19H,1-2,4-5,9-11H2/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 410.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 10024540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).