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

C30H30F6N2O4S — CID 87439866

IUPAC[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30F3N2O2S.C2HF3O2/c29-24-15-26(31)25(30)14-23(24)17-32(16-21-9-13-36-19-21)28(34)35-27-18-33(11-7-22(27)8-12-33)10-6-20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-5,9,13-15,19,22,27H,6-8,10-12,16-18H2;(H,6,7)/q+1;/p-1/t22?,27-,33?;/m0./s1
InChIKeyUUOXHDGJNGVHKB-PUQCJQIMSA-M
MW628.64 g/mol
LogP5.45
Rot. Bonds8

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

[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 87439866) has the molecular formula C30H30F6N2O4S and a molecular weight of 628.64 g/mol. Its IUPAC name is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate
PubChem CID87439866
Molecular FormulaC30H30F6N2O4S
Molecular Weight628.64 g/mol
Exact Mass628.18
IUPAC Name[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30F3N2O2S.C2HF3O2/c29-24-15-26(31)25(30)14-23(24)17-32(16-21-9-13-36-19-21)28(34)35-27-18-33(11-7-22(27)8-12-33)10-6-20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-5,9,13-15,19,22,27H,6-8,10-12,16-18H2;(H,6,7)/q+1;/p-1/t22?,27-,33?;/m0./s1
InChIKeyUUOXHDGJNGVHKB-PUQCJQIMSA-M
XLogP5.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate (CID 87439866) is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is UUOXHDGJNGVHKB-PUQCJQIMSA-M. The full InChI is InChI=1S/C28H30F3N2O2S.C2HF3O2/c29-24-15-26(31)25(30)14-23(24)17-32(16-21-9-13-36-19-21)28(34)35-27-18-33(11-7-22(27)8-12-33)10-6-20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-5,9,13-15,19,22,27H,6-8,10-12,16-18H2;(H,6,7)/q+1;/p-1/t22?,27-,33?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate?
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 628.64 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).