[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate

C35H40F3NO6S — CID 10211758

IUPAC[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H40NO4S.C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;(H,6,7)/q+1;/p-1/t27?,30-,33+,34?;/m0./s1
InChIKeyKFLKWZUZMBYCFZ-ZZMDWBSISA-M
MW659.77 g/mol
LogP5.71
Rot. Bonds10

About [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate (PubChem CID 10211758) has the molecular formula C35H40F3NO6S and a molecular weight of 659.77 g/mol. Its IUPAC name is [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
PubChem CID10211758
Molecular FormulaC35H40F3NO6S
Molecular Weight659.77 g/mol
Exact Mass659.25
IUPAC Name[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H40NO4S.C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;(H,6,7)/q+1;/p-1/t27?,30-,33+,34?;/m0./s1
InChIKeyKFLKWZUZMBYCFZ-ZZMDWBSISA-M
XLogP5.71
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate (CID 10211758) is [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?
The InChIKey is KFLKWZUZMBYCFZ-ZZMDWBSISA-M. The full InChI is InChI=1S/C33H40NO4S.C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;(H,6,7)/q+1;/p-1/t27?,30-,33+,34?;/m0./s1.
What are the key properties of [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate has a molecular weight of 659.77 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10211758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).